ID: ALA2392360

Max Phase: Preclinical

Molecular Formula: C18H15Cl2N3O

Molecular Weight: 360.24

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1

Standard InChI:  InChI=1S/C18H15Cl2N3O/c1-24-14-5-3-13(4-6-14)17-8-9-21-18(23-17)22-11-12-2-7-15(19)16(20)10-12/h2-10H,11H2,1H3,(H,21,22,23)

Standard InChI Key:  CKKUHARWBUXFAW-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: 360.24

Molecular Weight (Monoisotopic): 359.0592

AlogP: 5.07

#Rotatable Bonds: 5

Polar Surface Area: 47.04

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 4.00

CX LogP: 5.01

CX LogD: 5.01

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -1.38

References

1. 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(1):

• Scientific Literature