ID: ALA2426540

Max Phase: Preclinical

Molecular Formula: C23H26FN

Molecular Weight: 335.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)c1ccc([C@@H](CF)NCc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C23H26FN/c1-23(2,3)20-13-11-18(12-14-20)22(15-24)25-16-19-9-6-8-17-7-4-5-10-21(17)19/h4-14,22,25H,15-16H2,1-3H3/t22-/m1/s1

Standard InChI Key:  GMOSMMARRWVBGN-JOCHJYFZSA-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: 335.47

Molecular Weight (Monoisotopic): 335.2049

AlogP: 5.94

#Rotatable Bonds: 5

Polar Surface Area: 12.03

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 7.41

CX LogP: 6.05

CX LogD: 5.74

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.61

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