ID: ALA4644939

Max Phase: Preclinical

Molecular Formula: C20H21N3O

Molecular Weight: 319.41

Molecule Type: Unknown

Representations

Canonical SMILES:  Oc1ccc(-c2cc(NC3CCCNC3)c3ccncc3c2)cc1

Standard InChI:  InChI=1S/C20H21N3O/c24-18-5-3-14(4-6-18)15-10-16-12-22-9-7-19(16)20(11-15)23-17-2-1-8-21-13-17/h3-7,9-12,17,21,23-24H,1-2,8,13H2

Standard InChI Key:  MESYXTDMWTWQNS-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 319.41

Molecular Weight (Monoisotopic): 319.1685

AlogP: 3.77

#Rotatable Bonds: 3

Polar Surface Area: 57.18

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.04

CX Basic pKa: 9.38

CX LogP: 2.18

CX LogD: 0.55

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.69

Np Likeness Score: -0.23

References

1. Atobe M, Serizawa T, Yamakawa N, Takaba K, Nagano Y, Yamaura T, Tanaka E, Tazumi A, Bito S, Ishiguro M, Kawanishi M..  (2020)  Discovery of 4,6- and 5,7-Disubstituted Isoquinoline Derivatives as a Novel Class of Protein Kinase C ζ Inhibitors with Fragment-Merging Strategy.,  63  (13): [PMID:32551607] [10.1021/acs.jmedchem.0c00449]

Source

Source(1):

• Scientific Literature