Relationship Network
Interactive first-hop connections across herbs, ingredients, formulas, targets, diseases, symptoms, syndromes, evidence, and monographs.
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Herb: 1Ingredient: 1Target: 2Links: 4
Arranging relationship network...
Record Fields
Scalar fields from the final ingredient record.
- Ingredient Id
- 10593
- Core Entity Id
- 14936
- Source Entity Count
- 1
- Preferred Name
- Amg-1
- Name En
- Pubchem Id
- 16757524
- Smiles Canonical
- C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
- Molecular Formula
- C31H29FN4O5
- Molecular Weight
- 556.5940
- Inchikey
- UYMSIPINLJNNOU-UHFFFAOYSA-N
- Inchi
- InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
- Isomeric Smiles
- CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F
- Cas Id
- Ob Score
- Mol Logp
- 5.4588
- Num H Donors
- 2
- Num H Acceptors
- 8
- Num Rotatable Bonds
- 8
- Drug Likeness
- 0.2630
- Polar Surface Area
- Molecular Volume
- Alogp
Names
Preferred names, aliases, and source labels retained in the final schema.
Name
AMG-1
Role
preferred
Source
ETCM_v2
Preferred
Yes
Name
Amg-1
Role
preferred
Source
itcmdb_public
Preferred
Yes
Name
Amg-1
Role
preferred
Source
HERB_v2
Preferred
Yes
Name
amg-1
Role
preferred
Source
TCMBank
Preferred
Yes
Name
913376-84-8
Role
alias
Source
itcmdb_public
Preferred
No
Name
913376-84-8
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Role
alias
Source
itcmdb_public
Preferred
No
Name
N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamide
Role
alias
Source
HERB_v2
Preferred
No
Name
N-{3-FLUORO-4-[(7-METHOXYQUINOLIN-4-YL)OXY]PHENYL}-1-(2-HYDROXY-2-METHYLPROPYL)-5-METHYL-3-OXO-2-PHENYLPYRAZOLE-4-CARBOXAMIDE
Role
alias
Source
itcmdb_public
Preferred
No
Name
RON-IN-1
Role
alias
Source
HERB_v2
Preferred
No
Name
RON-IN-1
Role
alias
Source
itcmdb_public
Preferred
No
Name
SYN1143
Role
alias
Source
HERB_v2
Preferred
No
Name
SYN1143
Role
alias
Source
itcmdb_public
Preferred
No
Name
Substituted Pyrazolone, 7
Role
alias
Source
HERB_v2
Preferred
No
Name
Substituted Pyrazolone, 7
Role
alias
Source
itcmdb_public
Preferred
No
Aliases
Additional names normalized into the restored final schema.
913376-84-8N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamideN-{3-FLUORO-4-[(7-METHOXYQUINOLIN-4-YL)OXY]PHENYL}-1-(2-HYDROXY-2-METHYLPROPYL)-5-METHYL-3-OXO-2-PHENYLPYRAZOLE-4-CARBOXAMIDERON-IN-1SYN1143Substituted Pyrazolone, 7
Cross References
Trusted external identifiers retained for this final record.
Herb
HBIN015850
Tcmid
1039
Pub Chem
1675752478302078
Tcmbank
TCMBANKIN011406
Etcm Ingredient
AMG-1
Itcmdb Generated
ITX-INGREDIENT-5E70CAB1F6DE
Attributes
Merged source attributes and domain-specific metadata.
In Ch I
InChI=1S/C31H29FN4O5/c1-19-28(30(38)36(21-8-6-5-7-9-21)35(19)18-31(2,3)39)29(37)34-20-10-13-27(24(32)16-20)41-26-14-15-33-25-17-22(40-4)11-12-23(25)26/h5-17,39H,18H2,1-4H3,(H,34,37)
Mol Wt
556.5940000000003
Smiles
C1=CC(=NC=C1O)CNC2=C3C(=NC=N2)N(C=N3)C4C(C(C(O4)CO)O)O
Mol Log P
5.458820000000006
In Ch Ikey
UYMSIPINLJNNOU-UHFFFAOYSA-N
Num Hdonors
2
Drug Likeness
0.263
Num Hacceptors
8
Isomeric Smiles
CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F
Canonical Smiles
CC1=C(C(=O)N(N1CC(C)(C)O)C2=CC=CC=C2)C(=O)NC3=CC(=C(C=C3)OC4=C5C=CC(=CC5=NC=C4)OC)F
Herb Alias Names
913376-84-8SYN1143RON-IN-1N-[3-Fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-(3-Fluoro-4-((7-methoxyquinolin-4-yl)oxy)phenyl)-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-[3-fluoro-4-(7-methoxyquinolin-4-yl)oxyphenyl]-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenylpyrazole-4-carboxamideN-{3-fluoro-4-[(7-methoxyquinolin-4-yl)oxy]phenyl}-1-(2-hydroxy-2-methylpropyl)-5-methyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazole-4-carboxamideN-{3-FLUORO-4-[(7-METHOXYQUINOLIN-4-YL)OXY]PHENYL}-1-(2-HYDROXY-2-METHYLPROPYL)-5-METHYL-3-OXO-2-PHENYLPYRAZOLE-4-CARBOXAMIDESubstituted Pyrazolone, 7
Molecular Weight
374.130
Molecular Weight
374.35 g/mol
Molecular Formula
C16H18N6O5
Molecular Formula
C16H18N6O5
Molecular Formula
C31H29FN4O5
Num Rotatable Bonds
8
Fda Maximum Daily Dose (Fdamdd)
0.082
Quantitative Estimate Of Drug Likeness（Qed）
0.371