ID: ALA2426519

Max Phase: Preclinical

Molecular Formula: C20H20N2O2

Molecular Weight: 320.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](c1cccc2ccccc12)N(C)Cc1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C20H20N2O2/c1-15(19-9-5-7-17-6-3-4-8-20(17)19)21(2)14-16-10-12-18(13-11-16)22(23)24/h3-13,15H,14H2,1-2H3/t15-/m1/s1

Standard InChI Key:  MTCYTNQNZFTFSO-OAHLLOKOSA-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: 320.39

Molecular Weight (Monoisotopic): 320.1525

AlogP: 4.94

#Rotatable Bonds: 5

Polar Surface Area: 46.38

Molecular Species: BASE

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.59

CX LogP: 4.99

CX LogD: 3.77

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.49

Np Likeness Score: -1.27

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