ID: ALA4104657

Max Phase: Preclinical

Molecular Formula: C20H27ClN8

Molecular Weight: 414.95

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H27ClN8/c1-11(2)29-10-24-17-18(25-14-8-12(21)7-13(22)9-14)27-20(28-19(17)29)26-16-6-4-3-5-15(16)23/h7-11,15-16H,3-6,22-23H2,1-2H3,(H2,25,26,27,28)/t15-,16+/m1/s1

Standard InChI Key:  ZYDSDRZMIWGATN-CVEARBPZSA-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: 414.95

Molecular Weight (Monoisotopic): 414.2047

AlogP: 4.07

#Rotatable Bonds: 5

Polar Surface Area: 119.70

Molecular Species: BASE

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.91

CX LogP: 3.28

CX LogD: 0.88

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: -0.92

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