2-(3-(6-bromobenzo[d]thiazol-2-ylamino)-3-oxopropanamido)benzoic acid

ID: ALA213331

Chembl Id: CHEMBL213331

PubChem CID: 1414810

Max Phase: Preclinical

Molecular Formula: C17H12BrN3O4S

Molecular Weight: 434.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(=O)Nc1ccccc1C(=O)O)Nc1nc2ccc(Br)cc2s1

Standard InChI:  InChI=1S/C17H12BrN3O4S/c18-9-5-6-12-13(7-9)26-17(20-12)21-15(23)8-14(22)19-11-4-2-1-3-10(11)16(24)25/h1-7H,8H2,(H,19,22)(H,24,25)(H,20,21,23)

Standard InChI Key:  RHVATUWRNOLSBR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA213331

   2-(3-(6-Bromobenzo[d]thiazol-2-ylamino)-3-oxopropanamido)benzoic acid

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

Calculated Properties

Molecular Weight: 434.27

Molecular Weight (Monoisotopic): 432.9732

AlogP: 3.72

#Rotatable Bonds: 5

Polar Surface Area: 108.39

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.56

CX Basic pKa: ┄

CX LogP: 4.44

CX LogD: 0.95

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.53

Np Likeness Score: -1.82

References

1. Kim SY, Lee YS, Kang T, Kim S, Lee J..  (2006)  Pharmacophore-based virtual screening: the discovery of novel methionyl-tRNA synthetase inhibitors.,  16  (18): [PMID:16824759] [10.1016/j.bmcl.2006.06.057]

Source

Source(1):

• Scientific Literature