ID: ALA3359144

Max Phase: Preclinical

Molecular Formula: C35H33NO4

Molecular Weight: 531.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  C#CCOc1ccc(C(=O)c2cccc(NC(=O)/C=C/Oc3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2)cc1

Standard InChI:  InChI=1S/C35H33NO4/c1-2-15-39-31-10-6-27(7-11-31)34(38)28-4-3-5-30(20-28)36-33(37)14-16-40-32-12-8-29(9-13-32)35-21-24-17-25(22-35)19-26(18-24)23-35/h1,3-14,16,20,24-26H,15,17-19,21-23H2,(H,36,37)/b16-14+

Standard InChI Key:  WBBJFJPWRHKQOD-JQIJEIRASA-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: 531.65

Molecular Weight (Monoisotopic): 531.2410

AlogP: 6.93

#Rotatable Bonds: 9

Polar Surface Area: 64.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.88

CX Basic pKa:

CX LogP: 7.06

CX LogD: 7.06

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: -0.64

References

1. Naik R, Won M, Ban HS, Bhattarai D, Xu X, Eo Y, Hong YS, Singh S, Choi Y, Ahn HC, Lee K..  (2014)  Synthesis and structure-activity relationship study of chemical probes as hypoxia induced factor-1α/malate dehydrogenase 2 inhibitors.,  57  (22): [PMID:25356789] [10.1021/jm501241g]

Source

Source(1):

• Scientific Literature