ID: ALA4648633

Max Phase: Preclinical

Molecular Formula: C16H15N3OS

Molecular Weight: 297.38

Molecule Type: Unknown

Representations

Canonical SMILES:  c1csc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)n1

Standard InChI:  InChI=1S/C16H15N3OS/c1-2-12(20-13-3-4-17-9-13)7-14-11(1)8-18-10-15(14)16-19-5-6-21-16/h1-2,5-8,10,13,17H,3-4,9H2/t13-/m0/s1

Standard InChI Key:  YSUTYFQYSCMQRX-ZDUSSCGKSA-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: 297.38

Molecular Weight (Monoisotopic): 297.0936

AlogP: 3.10

#Rotatable Bonds: 3

Polar Surface Area: 47.04

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.29

CX LogP: 1.85

CX LogD: -0.88

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.81

Np Likeness Score: -0.66

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