ID: ALA3260373

Max Phase: Preclinical

Molecular Formula: C31H33NO5

Molecular Weight: 499.61

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccccc2)=C2\C(=O)OC(CO)C2=O)c1

Standard InChI:  InChI=1S/C31H33NO5/c1-22-10-9-13-24(18-22)19-32-26(29-30(34)28(20-33)37-31(29)35)16-7-5-14-25-15-6-8-17-27(25)36-21-23-11-3-2-4-12-23/h2-4,6,8-13,15,17-18,28,32-33H,5,7,14,16,19-21H2,1H3/b29-26-

Standard InChI Key:  NKCGVZGLFPXKML-WCTVFOPTSA-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: 499.61

Molecular Weight (Monoisotopic): 499.2359

AlogP: 4.82

#Rotatable Bonds: 12

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.41

CX Basic pKa:

CX LogP: 6.12

CX LogD: 6.12

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.16

Np Likeness Score: -0.14

References

1. Thuaud F, Kojima S, Hirai G, Oonuma K, Tsuchiya A, Uchida T, Tsuchimoto T, Sodeoka M..  (2014)  RE12 derivatives displaying Vaccinia H1-related phosphatase (VHR) inhibition in the presence of detergent and their anti-proliferative activity against HeLa cells.,  22  (9): [PMID:24702858] [10.1016/j.bmc.2014.03.012]

Source

Source(1):

• Scientific Literature