ITCMDBv1
IngredientID 20753

Gs-2

C27H27FN8O3

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Herb: 1Ingredient: 1Links: 1
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
20753
Core Entity Id
26249
Source Entity Count
1
Preferred Name
Gs-2
Name En
Pubchem Id
25113169
Smiles Canonical
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
Molecular Formula
C27H27FN8O3
Molecular Weight
530.5640
Inchikey
DESOLSKAHZZIGK-UHFFFAOYSA-N
Inchi
InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
Isomeric Smiles
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
Cas Id
Ob Score
Mol Logp
4.1089
Num H Donors
4
Num H Acceptors
9
Num Rotatable Bonds
8
Drug Likeness
0.2360
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name
GS-2
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Gs-2
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Gs-2
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
gs-2
Role
preferred
Source
TCMBank
Preferred
Yes
Name
1186659-59-5
Role
alias
Source
HERB_v2
Preferred
No
Name
1186659-59-5
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[(2-{[1-(N,N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[(2-{[1-(N,N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
2-[[2-[[1-[2-(Dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
Role
alias
Source
HERB_v2
Preferred
No
Name
2-[[2-[[1-[2-(Dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-N-methyl-
Role
alias
Source
HERB_v2
Preferred
No
Name
Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-N-methyl-
Role
alias
Source
itcmdb_public
Preferred
No
Name
GS2
Role
alias
Source
HERB_v2
Preferred
No
Name
GS2
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27460883
Role
alias
Source
itcmdb_public
Preferred
No
Name
Q27460883
Role
alias
Source
HERB_v2
Preferred
No
Name
UNII-W6545R69M8
Role
alias
Source
itcmdb_public
Preferred
No
Name
UNII-W6545R69M8
Role
alias
Source
HERB_v2
Preferred
No
Name
W6545R69M8
Role
alias
Source
HERB_v2
Preferred
No
Name
W6545R69M8
Role
alias
Source
itcmdb_public
Preferred
No
Name
no finder
Role
alias
Source
HERB_v2
Preferred
No
Name
no finder
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

1186659-59-52-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamide2-[(2-{[1-(N,N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide2-[[2-[[1-[2-(Dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamideBenzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-N-methyl-GS2Q27460883UNII-W6545R69M8W6545R69M8no finder

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN028439
Tcmid
9016
Pub Chem
25113169
Tcmbank
TCMBANKIN047625
Etcm Ingredient
GS-2
Itcmdb Generated
ITX-INGREDIENT-17D4876A2BCE

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C27H27FN8O3/c1-29-26(38)23-17(28)6-5-7-18(23)31-25-16-8-10-30-24(16)33-27(34-25)32-19-13-20-15(12-21(19)39-4)9-11-36(20)22(37)14-35(2)3/h5-13H,14H2,1-4H3,(H,29,38)(H3,30,31,32,33,34)
Mol Wt
530.5640000000002
Smiles
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
Mol Log P
4.108900000000002
In Ch Ikey
DESOLSKAHZZIGK-UHFFFAOYSA-N
Mol2 Path
/TCM_database/2007_3d_all/09017.mol2
Reference
4395
Num Hdonors
4
Drug Likeness
0.236
Num Hacceptors
9
Isomeric Smiles
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
Canonical Smiles
CNC(=O)C1=C(C=CC=C1F)NC2=NC(=NC3=C2C=CN3)NC4=C(C=C5C=CN(C5=C4)C(=O)CN(C)C)OC
Herb Alias Names
1186659-59-5no finderUNII-W6545R69M8W6545R69M8Benzamide, 2-((2-((1-(2-(dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo(2,3-d)pyrimidin-4-yl)amino)-6-fluoro-N-methyl-2-[(2-{[1-(N,N-Dimethylglycyl)-5-Methoxy-1h-Indol-6-Yl]amino}-7h-Pyrrolo[2,3-D]pyrimidin-4-Yl)amino]-6-Fluoro-N-Methylbenzamide2-[[2-[[1-[2-(Dimethylamino)acetyl]-5-methoxyindol-6-yl]amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]-6-fluoro-N-methylbenzamide2-((2-((1-(2-(Dimethylamino)acetyl)-5-methoxy-1H-indol-6-yl)amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)-6-fluoro-N-methylbenzamideQ27460883GS2
Molecular Weight
384.170
Molecular Weight
530.6 g/mol
Molecular Formula
C21H24N2O5
Molecular Formula
C27H27FN8O3
Molecular Formula
C27H27FN8O3
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.934
Quantitative Estimate Of Drug Likeness（Qed）
0.854