ID: ALA2426516

Max Phase: Preclinical

Molecular Formula: C21H23N

Molecular Weight: 289.42

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(CN(C)[C@H](C)c2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C21H23N/c1-16-11-13-18(14-12-16)15-22(3)17(2)20-10-6-8-19-7-4-5-9-21(19)20/h4-14,17H,15H2,1-3H3/t17-/m1/s1

Standard InChI Key:  KBYDJSFOICHIOW-QGZVFWFLSA-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: 289.42

Molecular Weight (Monoisotopic): 289.1830

AlogP: 5.34

#Rotatable Bonds: 4

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 9.39

CX LogP: 5.56

CX LogD: 3.58

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.63

Np Likeness Score: -1.05

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