ID: ALA2426529

Max Phase: Preclinical

Molecular Formula: C20H20BrN

Molecular Weight: 354.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  C[C@H](c1cccc2ccccc12)N(C)Cc1cccc(Br)c1

Standard InChI:  InChI=1S/C20H20BrN/c1-15(22(2)14-16-7-5-10-18(21)13-16)19-12-6-9-17-8-3-4-11-20(17)19/h3-13,15H,14H2,1-2H3/t15-/m1/s1

Standard InChI Key:  CEFBDZIOKWAKRJ-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: 354.29

Molecular Weight (Monoisotopic): 353.0779

AlogP: 5.80

#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: 9.11

CX LogP: 5.81

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.57

Np Likeness Score: -1.20

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