{4-[(Methyl-naphthalen-1-ylmethyl-amino)-methyl]-phenyl}-phenyl-methanone

ID: ALA66578

Chembl Id: CHEMBL66578

PubChem CID: 460670

Max Phase: Preclinical

Molecular Formula: C26H23NO

Molecular Weight: 365.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(Cc1ccc(C(=O)c2ccccc2)cc1)Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C26H23NO/c1-27(19-24-12-7-11-21-8-5-6-13-25(21)24)18-20-14-16-23(17-15-20)26(28)22-9-3-2-4-10-22/h2-17H,18-19H2,1H3

Standard InChI Key:  IRCAVBUUERHACF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA66578

   4-{[Methyl(naphthylmethyl)amino]methyl}phenyl phenyl ketone

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: 365.48

Molecular Weight (Monoisotopic): 365.1780

AlogP: 5.70

#Rotatable Bonds: 6

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.00

CX LogP: 6.09

CX LogD: 5.39

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.41

Np Likeness Score: -0.86

References

1. Nussbaumer P, Dorfstätter G, Grassberger MA, Leitner I, Meingassner JG, Thirring K, Stütz A..  (1993)  Synthesis and structure-activity relationships of phenyl-substituted benzylamine antimycotics: a novel benzylbenzylamine antifungal agent for systemic treatment.,  36  (15): [PMID:8340915] [10.1021/jm00067a010]

Source

Source(1):

• Scientific Literature