ID: ALA3128044

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1nc2ccc(C#CC(C)(C)O)cc2n1-c1ncnc(N)n1

Standard InChI:  InChI=1S/C16H16N6O/c1-10-20-12-5-4-11(6-7-16(2,3)23)8-13(12)22(10)15-19-9-18-14(17)21-15/h4-5,8-9,23H,1-3H3,(H2,17,18,19,21)

Standard InChI Key:  DWGBKURMOSNLJO-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: 308.35

Molecular Weight (Monoisotopic): 308.1386

AlogP: 1.22

#Rotatable Bonds: 1

Polar Surface Area: 102.74

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.71

CX Basic pKa: 5.20

CX LogP: 2.08

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.66

Np Likeness Score: -1.01

References

1. Staben ST, Feng JA, Lyle K, Belvin M, Boggs J, Burch JD, Chua CC, Cui H, DiPasquale AG, Friedman LS, Heise C, Koeppen H, Kotey A, Mintzer R, Oh A, Roberts DA, Rouge L, Rudolph J, Tam C, Wang W, Xiao Y, Young A, Zhang Y, Hoeflich KP..  (2014)  Back pocket flexibility provides group II p21-activated kinase (PAK) selectivity for type I 1/2 kinase inhibitors.,  57  (3): [PMID:24432870] [10.1021/jm401768t]

Source

Source(1):

• Scientific Literature