ID: ALA4572312

Max Phase: Preclinical

Molecular Formula: C18H15N5

Molecular Weight: 301.35

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1cccc(-c2cc(Nc3ccncc3)c3cc[nH]c3n2)n1

Standard InChI:  InChI=1S/C18H15N5/c1-12-3-2-4-15(21-12)17-11-16(14-7-10-20-18(14)23-17)22-13-5-8-19-9-6-13/h2-11H,1H3,(H2,19,20,22,23)

Standard InChI Key:  WPKWOMAWWYKMIO-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 301.35

Molecular Weight (Monoisotopic): 301.1327

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 66.49

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.95

CX LogP: 2.78

CX LogD: 2.26

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.60

Np Likeness Score: -1.04

References

1. Wang H, Lawson JD, Scorah N, Kamran R, Hixon MS, Atienza J, Dougan DR, Sabat M..  (2016)  Design, synthesis and optimization of novel Alk5 (activin-like kinase 5) inhibitors.,  26  (17): [PMID:27460209] [10.1016/j.bmcl.2016.07.030]

Source

Source(1):

• Scientific Literature