SID47196787

ID: ALA1373096

Chembl Id: CHEMBL1373096

PubChem CID: 2872439

Max Phase: Preclinical

Molecular Formula: C22H18N2O2

Molecular Weight: 342.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC(c1ccc2ccccc2c1)c1ccc2cccnc2c1O

Standard InChI:  InChI=1S/C22H18N2O2/c1-14(25)24-20(18-9-8-15-5-2-3-6-17(15)13-18)19-11-10-16-7-4-12-23-21(16)22(19)26/h2-13,20,26H,1H3,(H,24,25)

Standard InChI Key:  XYWUROGWOKDNIK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1373096

   N-[(8-hydroxy-7-quinolinyl)(2-naphthyl)methyl]acetamide

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: 342.40

Molecular Weight (Monoisotopic): 342.1368

AlogP: 4.32

#Rotatable Bonds: 3

Polar Surface Area: 62.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 4.45

CX LogP: 3.55

CX LogD: 3.51

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -0.67

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays