ID: ALA4080283

Max Phase: Preclinical

Molecular Formula: C19H24ClN7

Molecular Weight: 385.90

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CCCC[C@@H]3N)nc21

Standard InChI:  InChI=1S/C19H24ClN7/c1-2-27-11-22-16-17(23-13-7-5-6-12(20)10-13)25-19(26-18(16)27)24-15-9-4-3-8-14(15)21/h5-7,10-11,14-15H,2-4,8-9,21H2,1H3,(H2,23,24,25,26)/t14-,15-/m0/s1

Standard InChI Key:  UTBSBSOBZHXMHI-GJZGRUSLSA-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: 385.90

Molecular Weight (Monoisotopic): 385.1782

AlogP: 3.93

#Rotatable Bonds: 5

Polar Surface Area: 93.68

Molecular Species: BASE

HBA: 7

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: 3.69

CX LogD: 1.29

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.62

Np Likeness Score: -1.21

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