ID: ALA3326534

Max Phase: Preclinical

Molecular Formula: C17H19N5O3

Molecular Weight: 341.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(=N\C(C)C)n2ncc(C#N)c2N)c(OC)c1

Standard InChI:  InChI=1S/C17H19N5O3/c1-10(2)21-17(22-16(19)11(8-18)9-20-22)15(23)13-6-5-12(24-3)7-14(13)25-4/h5-7,9-10H,19H2,1-4H3/b21-17+

Standard InChI Key:  JRJTWAIBAVOKAP-HEHNFIMWSA-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: 341.37

Molecular Weight (Monoisotopic): 341.1488

AlogP: 1.89

#Rotatable Bonds: 5

Polar Surface Area: 115.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.64

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.50

Np Likeness Score: -1.11

References

1. Sidduri A, Budd DC, Fuentes ME, Lambros T, Ren Y, Roongta V, Schoenfeld RC, Gillespie P, Stevenson CS, Truitt T, Qian Y..  (2014)  Discovery of novel non-carboxylic acid 5-amino-4-cyanopyrazole derivatives as potent and highly selective LPA1R antagonists.,  24  (18): [PMID:25155385] [10.1016/j.bmcl.2014.08.001]

Source

Source(1):

• Scientific Literature