ID: ALA3260375

Max Phase: Preclinical

Molecular Formula: C31H32N2O7

Molecular Weight: 544.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cccc(CN/C(CCCCc2ccccc2OCc2ccc([N+](=O)[O-])cc2)=C2\C(=O)OC(CO)C2=O)c1

Standard InChI:  InChI=1S/C31H32N2O7/c1-21-7-6-8-23(17-21)18-32-26(29-30(35)28(19-34)40-31(29)36)11-4-2-9-24-10-3-5-12-27(24)39-20-22-13-15-25(16-14-22)33(37)38/h3,5-8,10,12-17,28,32,34H,2,4,9,11,18-20H2,1H3/b29-26-

Standard InChI Key:  IPRQIYMDZPQRFL-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: 544.60

Molecular Weight (Monoisotopic): 544.2210

AlogP: 4.73

#Rotatable Bonds: 13

Polar Surface Area: 128.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.41

CX Basic pKa:

CX LogP: 6.06

CX LogD: 6.06

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.08

Np Likeness Score: -0.41

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