ID: ALA4104505

Max Phase: Preclinical

Molecular Formula: C20H26ClN7

Molecular Weight: 399.93

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)n1cnc2c(Nc3cccc(Cl)c3)nc(N[C@@H]3CCCC[C@H]3N)nc21

Standard InChI:  InChI=1S/C20H26ClN7/c1-12(2)28-11-23-17-18(24-14-7-5-6-13(21)10-14)26-20(27-19(17)28)25-16-9-4-3-8-15(16)22/h5-7,10-12,15-16H,3-4,8-9,22H2,1-2H3,(H2,24,25,26,27)/t15-,16-/m1/s1

Standard InChI Key:  JPJBCKSRGYPABG-HZPDHXFCSA-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: 399.93

Molecular Weight (Monoisotopic): 399.1938

AlogP: 4.49

#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: 4.11

CX LogD: 1.71

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

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