ITCMDBv1
IngredientID 24038

L20

C24H23N5O

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Herb: 1Ingredient: 1Target: 12Links: 13
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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id
24038
Core Entity Id
29904
Source Entity Count
1
Preferred Name
L20
Name En
Pubchem Id
10172943
Smiles Canonical
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N
Molecular Formula
C24H23N5O
Molecular Weight
397.4820
Inchikey
YWTBGJGMTBHQTM-IBGZPJMESA-N
Inchi
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
Isomeric Smiles
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
Cas Id
Ob Score
Mol Logp
4.3634
Num H Donors
3
Num H Acceptors
4
Num Rotatable Bonds
6
Drug Likeness
0.3970
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name
L20
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
L20
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
L20
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
l20
Role
preferred
Source
TCMBank
Preferred
Yes
Name
(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-(1H-Indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
(S)-1-(1H-Indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-(5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
Role
alias
Source
itcmdb_public
Preferred
No
Name
(S)-1-(5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine
Role
alias
Source
HERB_v2
Preferred
No
Name
552325-16-3
Role
alias
Source
HERB_v2
Preferred
No
Name
552325-16-3
Role
alias
Source
itcmdb_public
Preferred
No
Name
A 443654
Role
alias
Source
itcmdb_public
Preferred
No
Name
A-443654
Role
alias
Source
HERB_v2
Preferred
No
Name
indazole-pyridine, 4
Role
alias
Source
HERB_v2
Preferred
No
Name
indazole-pyridine, 4
Role
alias
Source
itcmdb_public
Preferred
No

Aliases

Additional names normalized into the restored final schema.

(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amine(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine(S)-1-(1H-Indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan2-amine(S)-1-(5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amine552325-16-3A 443654A-443654indazole-pyridine, 4

Cross References

Trusted external identifiers retained for this final record.

Herb
HBIN032459
Npass
NPC180504
Tcmid
12395
Pub Chem
10172943
Tcmbank
TCMBANKIN045643
Etcm Ingredient
L20
Itcmdb Generated
ITX-INGREDIENT-575C94750AC5

Attributes

Merged source attributes and domain-specific metadata.

In Ch I
InChI=1S/C24H23N5O/c1-15-22-10-16(6-7-24(22)29-28-15)17-9-20(13-26-11-17)30-14-19(25)8-18-12-27-23-5-3-2-4-21(18)23/h2-7,9-13,19,27H,8,14,25H2,1H3,(H,28,29)/t19-/m0/s1
Mol Wt
397.4820000000001
Smiles
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N
Mol Log P
4.363420000000002
In Ch Ikey
YWTBGJGMTBHQTM-IBGZPJMESA-N
Mol2 Path
/TCM_database/2007_3d_all/12400.mol2
Reference
4388
Num Hdonors
3
Drug Likeness
0.397
Num Hacceptors
4
Isomeric Smiles
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OC[C@H](CC4=CNC5=CC=CC=C54)N
Canonical Smiles
CC1=C2C=C(C=CC2=NN1)C3=CC(=CN=C3)OCC(CC4=CNC5=CC=CC=C54)N
Herb Alias Names
A-443654552325-16-3(2s)-1-(1h-Indol-3-Yl)-3-{[5-(3-Methyl-1h-Indazol-5-Yl)pyridin-3-Yl]oxy}propan-2-Amine(2S)-1-(1H-indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan-2-amineA 443654A443654(S)-1-(1H-Indol-3-yl)-3-[5-(3-methyl-2H-indazol-5-yl)pyridin-3-yl]oxypropan2-amine(S)-1-(5-(3-Methyl-1H-indazol-5-yl)pyridin-3-yloxy)-3-(1H-indol-3-yl)propan-2-amineindazole-pyridine, 4
Molecular Weight
263.190
Molecular Weight
397.5 g/mol
Molecular Formula
C16H25NO2
Molecular Formula
C24H23N5O
Molecular Formula
C24H23N5O
Num Rotatable Bonds
6
Fda Maximum Daily Dose (Fdamdd)
0.608
Quantitative Estimate Of Drug Likeness（Qed）
0.725