ID: ALA4091876

Max Phase: Preclinical

Molecular Formula: C19H25ClN8

Molecular Weight: 400.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)n1cnc2c(Nc3cc(N)cc(Cl)c3)nc(N[C@@H]3CCCNC3)nc21

Standard InChI:  InChI=1S/C19H25ClN8/c1-11(2)28-10-23-16-17(24-15-7-12(20)6-13(21)8-15)26-19(27-18(16)28)25-14-4-3-5-22-9-14/h6-8,10-11,14,22H,3-5,9,21H2,1-2H3,(H2,24,25,26,27)/t14-/m1/s1

Standard InChI Key:  DLDXMINZRQNSDI-CQSZACIVSA-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: 400.92

Molecular Weight (Monoisotopic): 400.1891

AlogP: 3.55

#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: 9.41

CX LogP: 2.76

CX LogD: 0.77

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.49

Np Likeness Score: -1.09

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