SID17503792

ID: ALA1495293

Chembl Id: CHEMBL1495293

PubChem CID: 5770971

Max Phase: Preclinical

Molecular Formula: C31H32FN3O5

Molecular Weight: 545.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/C(=O)N(Cc2ccc(F)cc2)C(C(=O)NC2CCCCC2)c2ccncc2)c(O)c1

Standard InChI:  InChI=1S/C31H32FN3O5/c1-40-25-11-12-26(28(37)19-25)27(36)13-14-29(38)35(20-21-7-9-23(32)10-8-21)30(22-15-17-33-18-16-22)31(39)34-24-5-3-2-4-6-24/h7-19,24,30,37H,2-6,20H2,1H3,(H,34,39)/b14-13+

Standard InChI Key:  RMTUZPCGMLLXJI-BUHFOSPRSA-N

Alternative Forms

1. Parent:

   

   ALA1495293

   4-(2-Hydroxy-4-methoxy-phenyl)-4-oxo-but-2-enoic acid (cyclohexylcarbamoyl-pyridin-4-yl-methyl)-(4-fluoro-benzyl)-amide

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: 545.61

Molecular Weight (Monoisotopic): 545.2326

AlogP: 4.89

#Rotatable Bonds: 10

Polar Surface Area: 108.83

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.10

CX Basic pKa: 4.99

CX LogP: 4.82

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.28

Np Likeness Score: -0.96

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays