SID89852188

ID: ALA1733921

Chembl Id: CHEMBL1733921

Cas Number: 5467-92-5

PubChem CID: 230505

Max Phase: Preclinical

Molecular Formula: C22H17NO

Molecular Weight: 311.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OC(c1ccccc1)(c1ccccc1)c1nccc2ccccc12

Standard InChI:  InChI=1S/C22H17NO/c24-22(18-10-3-1-4-11-18,19-12-5-2-6-13-19)21-20-14-8-7-9-17(20)15-16-23-21/h1-16,24H

Standard InChI Key:  RWUBNIRCKNOULT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1733921

   Isoquinolin-1-yl(diphenyl)methanol

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

Calculated Properties

Molecular Weight: 311.38

Molecular Weight (Monoisotopic): 311.1310

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 33.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.25

CX Basic pKa: 4.00

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.60

Np Likeness Score: -0.22

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays