ID: ALA2392366

Max Phase: Preclinical

Molecular Formula: C19H17Cl2N3O2

Molecular Weight: 390.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-c2ccnc(NCc3ccc(Cl)c(Cl)c3)n2)cc1OC

Standard InChI:  InChI=1S/C19H17Cl2N3O2/c1-25-17-6-4-13(10-18(17)26-2)16-7-8-22-19(24-16)23-11-12-3-5-14(20)15(21)9-12/h3-10H,11H2,1-2H3,(H,22,23,24)

Standard InChI Key:  VGQKWMLIBUTHGG-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: 390.27

Molecular Weight (Monoisotopic): 389.0698

AlogP: 5.08

#Rotatable Bonds: 6

Polar Surface Area: 56.27

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 3.92

CX LogP: 4.85

CX LogD: 4.85

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.18

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