ID: ALA3326532

Max Phase: Preclinical

Molecular Formula: C21H23N5O2

Molecular Weight: 377.45

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc2c(cc1C(=O)/C(=N\C1CCCC1)n1ncc(C#N)c1N)CCC2

Standard InChI:  InChI=1S/C21H23N5O2/c1-28-18-10-14-6-4-5-13(14)9-17(18)19(27)21(25-16-7-2-3-8-16)26-20(23)15(11-22)12-24-26/h9-10,12,16H,2-8,23H2,1H3/b25-21+

Standard InChI Key:  ISNGFUHHSXWVMK-NJNXFGOHSA-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: 377.45

Molecular Weight (Monoisotopic): 377.1852

AlogP: 2.91

#Rotatable Bonds: 4

Polar Surface Area: 106.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.64

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -0.84

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