ID: ALA2207434

Max Phase: Preclinical

Molecular Formula: C23H26N8O2

Molecular Weight: 446.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cnc(-c2cc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(C)cc3)n[nH]2)cn1

Standard InChI:  InChI=1S/C23H26N8O2/c1-14-6-8-15(9-7-14)31-20(11-18(30-31)23(2,3)4)27-22(32)26-19-10-16(28-29-19)17-12-25-21(33-5)13-24-17/h6-13H,1-5H3,(H3,26,27,28,29,32)

Standard InChI Key:  LQSULSOEXLYODN-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: 446.52

Molecular Weight (Monoisotopic): 446.2179

AlogP: 4.31

#Rotatable Bonds: 5

Polar Surface Area: 122.64

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.65

CX Basic pKa: 1.95

CX LogP: 4.59

CX LogD: 4.57

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.88

References

1. Bhattacharya SK, Aspnes GE, Bagley SW, Boehm M, Brosius AD, Buckbinder L, Chang JS, Dibrino J, Eng H, Frederick KS, Griffith DA, Griffor MC, Guimarães CR, Guzman-Perez A, Han S, Kalgutkar AS, Klug-McLeod J, Garcia-Irizarry C, Li J, Lippa B, Price DA, Southers JA, Walker DP, Wei L, Xiao J, Zawistoski MP, Zhao X..  (2012)  Identification of novel series of pyrazole and indole-urea based DFG-out PYK2 inhibitors.,  22  (24): [PMID:23153798] [10.1016/j.bmcl.2012.10.039]

Source

Source(1):

• Scientific Literature