ID: ALA3326533

Max Phase: Preclinical

Molecular Formula: C20H23N5O3

Molecular Weight: 381.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)/C(=N\C2CCCCC2)n2ncc(C#N)c2N)c(OC)c1

Standard InChI:  InChI=1S/C20H23N5O3/c1-27-15-8-9-16(17(10-15)28-2)18(26)20(24-14-6-4-3-5-7-14)25-19(22)13(11-21)12-23-25/h8-10,12,14H,3-7,22H2,1-2H3/b24-20+

Standard InChI Key:  OYCGAARKRFRPNP-HIXSDJFHSA-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: 381.44

Molecular Weight (Monoisotopic): 381.1801

AlogP: 2.82

#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: 2.21

CX LogD: 2.21

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.48

Np Likeness Score: -0.91

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