ID: ALA3260369

Max Phase: Preclinical

Molecular Formula: C31H32ClNO5

Molecular Weight: 534.05

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc(Cl)cc2)=C2\C(=O)OC(CO)C2=O)c1

Standard InChI:  InChI=1S/C31H32ClNO5/c1-21-7-6-8-23(17-21)18-33-26(29-30(35)28(19-34)38-31(29)36)11-4-2-9-24-10-3-5-12-27(24)37-20-22-13-15-25(32)16-14-22/h3,5-8,10,12-17,28,33-34H,2,4,9,11,18-20H2,1H3/b29-26-

Standard InChI Key:  NODMZMLPLRWTBF-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: 534.05

Molecular Weight (Monoisotopic): 533.1969

AlogP: 5.47

#Rotatable Bonds: 12

Polar Surface Area: 84.86

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.41

CX Basic pKa:

CX LogP: 6.73

CX LogD: 6.73

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.14

Np Likeness Score: -0.31

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