ID: ALA4060259

Max Phase: Preclinical

Molecular Formula: C32H31N3O2

Molecular Weight: 489.62

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(-c2ccc(CN3CCC(Cc4ccccc4)CC3)cc2)cc2onc(-c3ccccc3)c2c1=O

Standard InChI:  InChI=1S/C32H31N3O2/c1-34-28(21-29-30(32(34)36)31(33-37-29)27-10-6-3-7-11-27)26-14-12-25(13-15-26)22-35-18-16-24(17-19-35)20-23-8-4-2-5-9-23/h2-15,21,24H,16-20,22H2,1H3

Standard InChI Key:  WBWNSDSTWMOXHE-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: 489.62

Molecular Weight (Monoisotopic): 489.2416

AlogP: 6.32

#Rotatable Bonds: 6

Polar Surface Area: 51.27

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.09

CX LogP: 5.82

CX LogD: 4.12

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -0.76

References

1. Llona-Minguez S, Häggblad M, Martens U, Johansson L, Sigmundsson K, Lundbäck T, Loseva O, Jemth AS, Lundgren B, Jensen AJ, Scobie M, Helleday T..  (2017)  Diverse heterocyclic scaffolds as dCTP pyrophosphatase 1 inhibitors. Part 2: Pyridone- and pyrimidinone-derived systems.,  27  (15): [PMID:28655422] [10.1016/j.bmcl.2017.06.039]

Source

Source(1):

• Scientific Literature