ID: ALA2426517

Max Phase: Preclinical

Molecular Formula: C21H23NO

Molecular Weight: 305.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H23NO/c1-16(20-10-6-8-18-7-4-5-9-21(18)20)22(2)15-17-11-13-19(23-3)14-12-17/h4-14,16H,15H2,1-3H3/t16-/m1/s1

Standard InChI Key:  SQLDYGSXWIBJPM-MRXNPFEDSA-N

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

Properties

Molecular Weight: 305.42

Molecular Weight (Monoisotopic): 305.1780

AlogP: 5.04

#Rotatable Bonds: 5

Polar Surface Area: 12.47

Molecular Species: BASE

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.18

CX LogP: 4.89

CX LogD: 3.11

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.65

Np Likeness Score: -0.89

References

1. Thvedt TH, Kaasa K, Sundby E, Charnock C, Hoff BH..  (2013)  Chiral N-benzyl-N-methyl-1-(naphthalen-1-yl)ethanamines and their in vitro antifungal activity against Cryptococcus neoformans, Trichophyton mentagrophytes and Trichophyton rubrum.,  68  [PMID:24051242] [10.1016/j.ejmech.2013.07.043]

Source

Source(1):

• Scientific Literature