ID: ALA5279074

Max Phase: Preclinical

Molecular Formula: C9H12BrNS

Molecular Weight: 246.17

Representations

Canonical SMILES:  CC(N)CSc1ccc(Br)cc1

Standard InChI:  InChI=1S/C9H12BrNS/c1-7(11)6-12-9-4-2-8(10)3-5-9/h2-5,7H,6,11H2,1H3

Standard InChI Key:  LAEPZQUIWYQOMM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 246.17

Molecular Weight (Monoisotopic): 244.9874

AlogP: 2.89

#Rotatable Bonds: 3

Polar Surface Area: 26.02

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.74

CX LogP: 2.73

CX LogD: 0.47

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.83

Np Likeness Score: -0.94

References

1. Provensi G, Costa A, Rani B, Becagli MV, Vaiano F, Passani MB, Tanini D, Capperucci A, Carradori S, Petzer JP, Petzer A, Vullo D, Costantino G, Blandina P, Angeli A, Supuran CT..  (2022)  New β-arylchalcogeno amines with procognitive properties targeting Carbonic Anhydrases and Monoamine Oxidases.,  244  [PMID:36244185] [10.1016/j.ejmech.2022.114828]

Source

Source(1):

• Scientific Literature