ID: ALA372432

Max Phase: Preclinical

Molecular Formula: C13H12N4O

Molecular Weight: 240.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c(-c2cccnc2O)nc2cnccc21

Standard InChI:  InChI=1S/C13H12N4O/c1-2-17-11-5-7-14-8-10(11)16-12(17)9-4-3-6-15-13(9)18/h3-8H,2H2,1H3,(H,15,18)

Standard InChI Key:  ZGUVRMDNMKTMBA-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: 240.27

Molecular Weight (Monoisotopic): 240.1011

AlogP: 2.22

#Rotatable Bonds: 2

Polar Surface Area: 63.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.00

CX Basic pKa: 5.10

CX LogP: 1.72

CX LogD: 1.72

Aromatic Rings: 3

Heavy Atoms: 18

QED Weighted: 0.75

Np Likeness Score: -1.24

References

1. Bamford MJ, Alberti MJ, Bailey N, Davies S, Dean DK, Gaiba A, Garland S, Harling JD, Jung DK, Panchal TA, Parr CA, Steadman JG, Takle AK, Townsend JT, Wilson DM, Witherington J..  (2005)  (1H-imidazo[4,5-c]pyridin-2-yl)-1,2,5-oxadiazol-3-ylamine derivatives: a novel class of potent MSK-1-inhibitors.,  15  (14): [PMID:15950465] [10.1016/j.bmcl.2005.05.021]

2. Simon Townson and Suzanne Gokool. GlaxoSmithKline Published Kinase Inhibitor Set 2 Onchocerca lienalis Screening Data,  [10.6019/CHEMBL3988181]

3. Mancini RS, Barden CJ, Weaver DF, Reed MA..  (2021)  Furazans in Medicinal Chemistry.,  64  (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901]

Source

Source(2):

• Scientific Literature
• Published Kinase Inhibitor Set 2