ID: ALA1172384

Max Phase: Preclinical

Molecular Formula: C16H16BrNO

Molecular Weight: 318.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  O[C@@H]1Cc2cc(Br)ccc2N[C@H](c2ccccc2)C1

Standard InChI:  InChI=1S/C16H16BrNO/c17-13-6-7-15-12(8-13)9-14(19)10-16(18-15)11-4-2-1-3-5-11/h1-8,14,16,18-19H,9-10H2/t14-,16+/m1/s1

Standard InChI Key:  HAZKPTBIJRSUDM-ZBFHGGJFSA-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: 318.21

Molecular Weight (Monoisotopic): 317.0415

AlogP: 3.91

#Rotatable Bonds: 1

Polar Surface Area: 32.26

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 3.24

CX LogP: 3.47

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.84

Np Likeness Score: 0.28

References

1. Gómez-Ayala S, Castrillón JA, Palma A, Leal SM, Escobar P, Bahsas A..  (2010)  Synthesis, structural elucidation and in vitro antiparasitic activity against Trypanosoma cruzi and Leishmania chagasi parasites of novel tetrahydro-1-benzazepine derivatives.,  18  (13): [PMID:20627590] [10.1016/j.bmc.2010.05.018]

Source

Source(1):

• Scientific Literature