ID: ALA220459

Max Phase: Preclinical

Molecular Formula: C29H31N3O3

Molecular Weight: 469.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn(CCCCCCOC(c2ccccc2)(c2ccccc2)c2ccncc2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C29H31N3O3/c1-23-22-32(28(34)31-27(23)33)20-10-2-3-11-21-35-29(24-12-6-4-7-13-24,25-14-8-5-9-15-25)26-16-18-30-19-17-26/h4-9,12-19,22H,2-3,10-11,20-21H2,1H3,(H,31,33,34)

Standard InChI Key:  KFFXNJCFHDAUNV-UHFFFAOYSA-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: 469.59

Molecular Weight (Monoisotopic): 469.2365

AlogP: 4.81

#Rotatable Bonds: 11

Polar Surface Area: 76.98

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.32

CX Basic pKa: 4.96

CX LogP: 5.12

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.32

Np Likeness Score: -0.60

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