ID: ALA2426538

Max Phase: Preclinical

Molecular Formula: C24H29N

Molecular Weight: 331.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](c1ccc(C(C)(C)C)cc1)N(C)Cc1cccc2ccccc12

Standard InChI:  InChI=1S/C24H29N/c1-18(19-13-15-22(16-14-19)24(2,3)4)25(5)17-21-11-8-10-20-9-6-7-12-23(20)21/h6-16,18H,17H2,1-5H3/t18-/m1/s1

Standard InChI Key:  KDQZVKMGGXHOSY-GOSISDBHSA-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: 331.50

Molecular Weight (Monoisotopic): 331.2300

AlogP: 6.33

#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: 9.35

CX LogP: 6.59

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.54

Np Likeness Score: -1.12

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