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

ID: ALA67338

Chembl Id: CHEMBL67338

PubChem CID: 460676

Max Phase: Preclinical

Molecular Formula: C27H26N2O

Molecular Weight: 394.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)N(c1ccccc1)c1ccc(CN(C)Cc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C27H26N2O/c1-21(30)29(25-12-4-3-5-13-25)26-17-15-22(16-18-26)19-28(2)20-24-11-8-10-23-9-6-7-14-27(23)24/h3-18H,19-20H2,1-2H3

Standard InChI Key:  HJCCIJBFOAJTKK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA67338

   N-(4-{[methyl(naphthylmethyl)amino]methyl}phenyl)-N-phenylacetamide

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: 394.52

Molecular Weight (Monoisotopic): 394.2045

AlogP: 6.16

#Rotatable Bonds: 6

Polar Surface Area: 23.55

Molecular Species: BASE

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.84

CX LogP: 5.39

CX LogD: 3.94

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.39

Np Likeness Score: -1.08

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