ID: ALA3586447

Max Phase: Preclinical

Molecular Formula: C17H14N6O

Molecular Weight: 318.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc2cn[nH]c2cc1-c1cccc2c(N)c(C(N)=O)nnc12

Standard InChI:  InChI=1S/C17H14N6O/c1-8-5-9-7-20-21-13(9)6-12(8)10-3-2-4-11-14(18)16(17(19)24)23-22-15(10)11/h2-7H,1H3,(H2,18,22)(H2,19,24)(H,20,21)

Standard InChI Key:  PTHVKCSYXICMAR-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: 318.34

Molecular Weight (Monoisotopic): 318.1229

AlogP: 2.16

#Rotatable Bonds: 2

Polar Surface Area: 123.57

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.25

CX Basic pKa: 3.89

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.52

Np Likeness Score: -1.05

References

1. Smith CR, Dougan DR, Komandla M, Kanouni T, Knight B, Lawson JD, Sabat M, Taylor ER, Vu P, Wyrick C..  (2015)  Fragment-Based Discovery of a Small Molecule Inhibitor of Bruton's Tyrosine Kinase.,  58  (14): [PMID:26087137] [10.1021/acs.jmedchem.5b00734]

2. Yao X, Sun X, Jin S, Yang L, Xu H, Rao Y..  (2019)  Discovery of 4-Aminoquinoline-3-carboxamide Derivatives as Potent Reversible Bruton's Tyrosine Kinase Inhibitors for the Treatment of Rheumatoid Arthritis.,  62  (14): [PMID:31260299] [10.1021/acs.jmedchem.9b00329]

3. Wells CI, Kapadia NR, Couñago RM, Drewry DH..  (2018)  In depth analysis of kinase cross screening data to identify chemical starting points for inhibition of the Nek family of kinases.,  9  (1): [PMID:30108900] [10.1039/C7MD00510E]

Source

Source(1):

• Scientific Literature