SID24820887

ID: ALA1447211

Chembl Id: CHEMBL1447211

Cas Number: 309949-37-9

PubChem CID: 1774431

Max Phase: Preclinical

Molecular Formula: C24H16N4O3

Molecular Weight: 408.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=C(C#N)c2nc(N)c(C#N)c(C)c2/C1=C\c1ccc(-c2ccccc2C(=O)O)o1

Standard InChI:  InChI=1S/C24H16N4O3/c1-12-17(21-13(2)19(11-26)23(27)28-22(21)18(12)10-25)9-14-7-8-20(31-14)15-5-3-4-6-16(15)24(29)30/h3-9H,1-2H3,(H2,27,28)(H,29,30)/b17-9-

Standard InChI Key:  YAMTZUZWURNHAX-MFOYZWKCSA-N

Alternative Forms

1. Parent:

   

   ALA1447211

   2-{5-[(2-amino-3,7-dicyano-4,6-dimethyl-5H-cyclopenta[b]pyridin-5-ylidene)methyl]-2-furyl}benzoic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 408.42

Molecular Weight (Monoisotopic): 408.1222

AlogP: 4.65

#Rotatable Bonds: 3

Polar Surface Area: 136.93

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.35

CX Basic pKa: 1.91

CX LogP: 3.73

CX LogD: 0.51

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.64

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays