ID: ALA4228846

Max Phase: Preclinical

Molecular Formula: C14H15BrN2OS

Molecular Weight: 339.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(N[C@@H]1CCCNC1)c1cc2cccc(Br)c2s1

Standard InChI:  InChI=1S/C14H15BrN2OS/c15-11-5-1-3-9-7-12(19-13(9)11)14(18)17-10-4-2-6-16-8-10/h1,3,5,7,10,16H,2,4,6,8H2,(H,17,18)/t10-/m1/s1

Standard InChI Key:  LRYYPTVUWGMZQB-SNVBAGLBSA-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: 339.26

Molecular Weight (Monoisotopic): 338.0088

AlogP: 3.15

#Rotatable Bonds: 2

Polar Surface Area: 41.13

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.52

CX LogP: 2.93

CX LogD: 0.83

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -1.23

References

1. Sparling BA, DiMauro EF..  (2017)  Progress in the discovery of small molecule modulators of the Cys-loop superfamily receptors.,  27  (15): [PMID:28606760] [10.1016/j.bmcl.2017.04.073]

Source

Source(1):

• Scientific Literature