ID: ALA4649829

Max Phase: Preclinical

Molecular Formula: C17H16N2O2

Molecular Weight: 280.33

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cc(-c2cncc3ccc(O[C@H]4CCNC4)cc23)co1

Standard InChI:  InChI=1S/C17H16N2O2/c1-2-14(21-15-3-5-18-9-15)7-16-12(1)8-19-10-17(16)13-4-6-20-11-13/h1-2,4,6-8,10-11,15,18H,3,5,9H2/t15-/m0/s1

Standard InChI Key:  LWGSEHQJZNMKIO-HNNXBMFYSA-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: 280.33

Molecular Weight (Monoisotopic): 280.1212

AlogP: 3.24

#Rotatable Bonds: 3

Polar Surface Area: 47.29

Molecular Species: BASE

HBA: 4

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: 1.96

CX LogD: -0.78

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.80

Np Likeness Score: 0.18

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