ID: ALA605325

Max Phase: Preclinical

Molecular Formula: C24H30N6O2

Molecular Weight: 434.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCc1nc(-c2ccccc2)oc1C(=O)NC(C)CN1CCN(c2ncccn2)CC1

Standard InChI:  InChI=1S/C24H30N6O2/c1-3-8-20-21(32-23(28-20)19-9-5-4-6-10-19)22(31)27-18(2)17-29-13-15-30(16-14-29)24-25-11-7-12-26-24/h4-7,9-12,18H,3,8,13-17H2,1-2H3,(H,27,31)

Standard InChI Key:  YPQGHFUUPYKNGV-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: 434.54

Molecular Weight (Monoisotopic): 434.2430

AlogP: 3.02

#Rotatable Bonds: 8

Polar Surface Area: 87.39

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.38

CX LogP: 3.14

CX LogD: 3.10

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.58

Np Likeness Score: -1.68

References

1. Brotherton-Pleiss CE, Dillon MP, Ford AP, Gever JR, Carter DS, Gleason SK, Lin CJ, Moore AG, Thompson AW, Villa M, Zhai Y..  (2010)  Discovery and optimization of RO-85, a novel drug-like, potent, and selective P2X3 receptor antagonist.,  20  (3): [PMID:20045645] [10.1016/j.bmcl.2009.12.044]

Source

Source(1):

• Scientific Literature