ID: ALA4644763

Max Phase: Preclinical

Molecular Formula: C20H18N4O

Molecular Weight: 330.39

Molecule Type: Unknown

Representations

Canonical SMILES:  c1cc2cc(-c3cncc4ccc(O[C@H]5CCNC5)cc34)cnc2[nH]1

Standard InChI:  InChI=1S/C20H18N4O/c1-2-16(25-17-4-5-21-11-17)8-18-14(1)9-22-12-19(18)15-7-13-3-6-23-20(13)24-10-15/h1-3,6-10,12,17,21H,4-5,11H2,(H,23,24)/t17-/m0/s1

Standard InChI Key:  QAVZVAORORKNHF-KRWDZBQOSA-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: 330.39

Molecular Weight (Monoisotopic): 330.1481

AlogP: 3.52

#Rotatable Bonds: 3

Polar Surface Area: 62.83

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 10.29

CX LogP: 2.07

CX LogD: -0.67

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.60

Np Likeness Score: -0.15

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]

2. de Esch IJP, Erlanson DA, Jahnke W, Johnson CN, Walsh L..  (2022)  Fragment-to-Lead Medicinal Chemistry Publications in 2020.,  65  (1.0): [PMID:34928151] [10.1021/acs.jmedchem.1c01803]

Source

Source(1):

• Scientific Literature