ID: ALA4102101

Max Phase: Preclinical

Molecular Formula: C18H23ClN8

Molecular Weight: 386.89

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@H]3CCNC3)nc21

Standard InChI:  InChI=1S/C18H23ClN8/c1-10(2)27-9-22-15-16(23-14-6-11(19)5-12(20)7-14)25-18(26-17(15)27)24-13-3-4-21-8-13/h5-7,9-10,13,21H,3-4,8,20H2,1-2H3,(H2,23,24,25,26)/t13-/m0/s1

Standard InChI Key:  GPXCDUCDIFDAGL-ZDUSSCGKSA-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: 386.89

Molecular Weight (Monoisotopic): 386.1734

AlogP: 3.16

#Rotatable Bonds: 5

Polar Surface Area: 105.71

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.29

CX LogP: 2.25

CX LogD: -0.48

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.12

References

1. Shi Y, Park J, Lagisetti C, Zhou W, Sambucetti LC, Webb TR..  (2017)  A triple exon-skipping luciferase reporter assay identifies a new CLK inhibitor pharmacophore.,  27  (3): [PMID:28049589] [10.1016/j.bmcl.2016.12.056]

Source

Source(1):

• Scientific Literature