ID: ALA4527085

Max Phase: Preclinical

Molecular Formula: C16H15FN4O

Molecular Weight: 298.32

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(O)c1cnc(N)c2nc(-c3ccnc(F)c3)ccc12

Standard InChI:  InChI=1S/C16H15FN4O/c1-16(2,22)11-8-20-15(18)14-10(11)3-4-12(21-14)9-5-6-19-13(17)7-9/h3-8,22H,1-2H3,(H2,18,20)

Standard InChI Key:  XVUSMHCLFMFBQR-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: 298.32

Molecular Weight (Monoisotopic): 298.1230

AlogP: 2.64

#Rotatable Bonds: 2

Polar Surface Area: 84.92

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.57

CX LogP: 1.96

CX LogD: 1.96

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.71

Np Likeness Score: -0.52

References

1. Read J, Collie IT, Nguyen-McCarty M, Lucaj C, Robinson J, Conway L, Mukherjee J, McCall E, Donohoe G, Flavell E, Peciak K, Warwicker J, Dix C, Van den Hoven BG, Madin A, Brown DG, Moss S, Haggarty SJ, Brandon NJ, Bürli RW..  (2019)  Tool inhibitors and assays to interrogate the biology of the TRAF2 and NCK interacting kinase.,  29  (15): [PMID:31153805] [10.1016/j.bmcl.2019.05.032]

Source

Source(1):

• Scientific Literature