ID: ALA3718471

Max Phase: Preclinical

Molecular Formula: C32H26ClN3O4

Molecular Weight: 552.03

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(NC(Cc1ccc(OCc2ccccc2)cc1)C(=O)O)c1cn2cc(/C=C/c3ccc(Cl)cc3)ccc2n1

Standard InChI:  InChI=1S/C32H26ClN3O4/c33-26-13-8-22(9-14-26)6-7-24-12-17-30-34-29(20-36(30)19-24)31(37)35-28(32(38)39)18-23-10-15-27(16-11-23)40-21-25-4-2-1-3-5-25/h1-17,19-20,28H,18,21H2,(H,35,37)(H,38,39)/b7-6+

Standard InChI Key:  YQZVKGGJYBCUIZ-VOTSOKGWSA-N

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

Properties

Molecular Weight: 552.03

Molecular Weight (Monoisotopic): 551.1612

AlogP: 6.16

#Rotatable Bonds: 10

Polar Surface Area: 92.93

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 2.90

CX Basic pKa: 3.80

CX LogP: 5.74

CX LogD: 3.02

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -0.89

References

1.  (2010)  Regulating agent of GPR34 receptor function, 

Source

Source(1):

• Patent Bioactivity Data