ID: ALA1203852

Max Phase: Preclinical

Molecular Formula: C8H8BrClN2S

Molecular Weight: 243.13

Molecule Type: Small molecule

Representations

Canonical SMILES:  Brc1csc(Cc2c[nH]cn2)c1.Cl

Standard InChI:  InChI=1S/C8H7BrN2S.ClH/c9-6-1-8(12-4-6)2-7-3-10-5-11-7;/h1,3-5H,2H2,(H,10,11);1H

Standard InChI Key:  QANSZURCNUYTNN-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: 243.13

Molecular Weight (Monoisotopic): 241.9513

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 28.68

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.59

CX LogP: 2.50

CX LogD: 2.45

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.86

Np Likeness Score: -1.32

References

1. Boyd RE, Press JB, Rasmussen CR, Raffa RB, Codd EE, Connelly CD, Li QS, Martinez RP, Lewis MA, Almond HR, Reitz AB..  (2001)  Alpha(2) adrenoceptor agonists as potential analgesic agents. 3. Imidazolylmethylthiophenes.,  44  (6): [PMID:11300868] [10.1021/jm0003891]

Source

Source(1):

• Scientific Literature