ID: ALA442789

Max Phase: Preclinical

Molecular Formula: C19H19BrN2OS

Molecular Weight: 403.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1nsc(C2CCNCC2)c1Cc1ccc2ccccc2c1Br

Standard InChI:  InChI=1S/C19H19BrN2OS/c20-17-14(6-5-12-3-1-2-4-15(12)17)11-16-18(24-22-19(16)23)13-7-9-21-10-8-13/h1-6,13,21H,7-11H2,(H,22,23)

Standard InChI Key:  HSKAYWQXMCMXAQ-UHFFFAOYSA-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: 403.35

Molecular Weight (Monoisotopic): 402.0401

AlogP: 4.82

#Rotatable Bonds: 3

Polar Surface Area: 45.15

Molecular Species: ZWITTERION

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 2.98

CX Basic pKa: 9.91

CX LogP: 4.68

CX LogD: 4.68

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.66

Np Likeness Score: -0.35

References

1. Krehan D, Storustovu SI, Liljefors T, Ebert B, Nielsen B, Krogsgaard-Larsen P, Frølund B..  (2006)  Potent 4-arylalkyl-substituted 3-isothiazolol GABA(A) competitive/noncompetitive antagonists: synthesis and pharmacology.,  49  (4): [PMID:16480274] [10.1021/jm050987l]

Source

Source(1):

• Scientific Literature