| Drug Name |
US9409892, 19
|
| Synonyms |
SCHEMBL15268580; CHEMBL3889830; JSYWJICQZNCWHF-UHFFFAOYSA-N; BDBM240924; US9409892, 19; 1-{[(1-Cyano-4-hydroxy-7-phenoxy-isoquinoline-3-carbonyl)-amino]-methyl}-cyclopentanecarboxylic acid |
| Drug Type |
Small molecular drug
|
| Structure |
|
 |
|
3D MOL
|
2D MOL
|
| #Ro5 Violations (Lipinski): 0 |
Molecular Weight (mw) |
431.4 |
|
| Logarithm of the Partition Coefficient (xlogp) |
4.4 |
| Rotatable Bond Count (rotbonds) |
6 |
| Hydrogen Bond Donor Count (hbonddonor) |
3 |
| Hydrogen Bond Acceptor Count (hbondacc) |
7 |
| Chemical Identifiers |
- Formula
- C24H21N3O5
- IUPAC Name
1-[[(1-cyano-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid - Canonical SMILES
-
C1CCC(C1)(CNC(=O)C2=C(C3=C(C=C(C=C3)OC4=CC=CC=C4)C(=N2)C#N)O)C(=O)O
- InChI
-
InChI=1S/C24H21N3O5/c25-13-19-18-12-16(32-15-6-2-1-3-7-15)8-9-17(18)21(28)20(27-19)22(29)26-14-24(23(30)31)10-4-5-11-24/h1-3,6-9,12,28H,4-5,10-11,14H2,(H,26,29)(H,30,31)
- InChIKey
-
JSYWJICQZNCWHF-UHFFFAOYSA-N
|
| Cross-matching ID |
- PubChem CID
- 89812932
- TTD ID
- D0V9WU
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