ID: ALA373997

Max Phase: Preclinical

Molecular Formula: C28H25ClN2O3

Molecular Weight: 472.97

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(C/C=C\COC(c2ccccc2)(c2ccccc2)c2ccc(Cl)cc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C28H25ClN2O3/c1-21-20-31(27(33)30-26(21)32)18-8-9-19-34-28(22-10-4-2-5-11-22,23-12-6-3-7-13-23)24-14-16-25(29)17-15-24/h2-17,20H,18-19H2,1H3,(H,30,32,33)/b9-8-

Standard InChI Key:  REWNSLVXVLBEQF-HJWRWDBZSA-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: 472.97

Molecular Weight (Monoisotopic): 472.1554

AlogP: 5.06

#Rotatable Bonds: 8

Polar Surface Area: 64.09

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.31

CX Basic pKa:

CX LogP: 6.01

CX LogD: 6.00

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.29

Np Likeness Score: -0.47

References

1. Hernandez AI, Familiar O, Negri A, Rodríguez-Barrios F, Gago F, Karlsson A, Camarasa MJ, Balzarini J, Pérez-Pérez MJ..  (2006)  N1-substituted thymine derivatives as mitochondrial thymidine kinase (TK-2) inhibitors.,  49  (26): [PMID:17181158] [10.1021/jm0610550]

Source

Source(1):

• Scientific Literature