Methyl-[4-(1-methyl-1-p-tolyl-ethyl)-benzyl]-naphthalen-1-ylmethyl-amine

ID: ALA67540

Chembl Id: CHEMBL67540

PubChem CID: 460673

Max Phase: Preclinical

Molecular Formula: C29H31N

Molecular Weight: 393.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(C)(C)c2ccc(CN(C)Cc3cccc4ccccc34)cc2)cc1

Standard InChI:  InChI=1S/C29H31N/c1-22-12-16-26(17-13-22)29(2,3)27-18-14-23(15-19-27)20-30(4)21-25-10-7-9-24-8-5-6-11-28(24)25/h5-19H,20-21H2,1-4H3

Standard InChI Key:  DERNPZOGNLUFDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA67540

   Methyl({4-[1-methyl-1-(4-methylphenyl)ethyl]phenyl}methyl)(naphthylmethyl)amine

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: 393.57

Molecular Weight (Monoisotopic): 393.2456

AlogP: 7.11

#Rotatable Bonds: 6

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.02

CX LogP: 7.82

CX LogD: 6.19

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.34

Np Likeness Score: -0.93

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