ID: ALA1902528

Max Phase: Preclinical

Molecular Formula: C17H14N6

Molecular Weight: 302.34

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1cncc(CNc2nccc(-c3ccc4[nH]ncc4c3)n2)c1

Standard InChI:  InChI=1S/C17H14N6/c1-2-12(9-18-6-1)10-20-17-19-7-5-15(22-17)13-3-4-16-14(8-13)11-21-23-16/h1-9,11H,10H2,(H,21,23)(H,19,20,22)

Standard InChI Key:  QLSWEZZOYCDEGC-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: 302.34

Molecular Weight (Monoisotopic): 302.1280

AlogP: 3.03

#Rotatable Bonds: 4

Polar Surface Area: 79.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.67

CX Basic pKa: 4.86

CX LogP: 2.06

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.61

Np Likeness Score: -1.83

References

1. PubChem BioAssay data set, 

2. Coombs TC, Tanega C, Shen M, Wang JL, Auld DS, Gerritz SW, Schoenen FJ, Thomas CJ, Aubé J..  (2013)  Small-molecule pyrimidine inhibitors of the cdc2-like (Clk) and dual specificity tyrosine phosphorylation-regulated (Dyrk) kinases: development of chemical probe ML315.,  23  (12): [PMID:23642479] [10.1016/j.bmcl.2013.02.096]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays