N-(3-(6-nitrobenzo[d]thiazol-2-ylamino)-3-oxo-1-phenylpropyl)benzamide

ID: ALA459306

Chembl Id: CHEMBL459306

PubChem CID: 2894089

Max Phase: Preclinical

Molecular Formula: C23H18N4O4S

Molecular Weight: 446.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CC(NC(=O)c1ccccc1)c1ccccc1)Nc1nc2ccc([N+](=O)[O-])cc2s1

Standard InChI:  InChI=1S/C23H18N4O4S/c28-21(26-23-25-18-12-11-17(27(30)31)13-20(18)32-23)14-19(15-7-3-1-4-8-15)24-22(29)16-9-5-2-6-10-16/h1-13,19H,14H2,(H,24,29)(H,25,26,28)

Standard InChI Key:  STLROCJHRRQOKA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA459306

   N-(6-nitro-1,3-benzothiazol-2-yl)-3-phenyl-3-(phenylformamido)propanamide

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: 446.49

Molecular Weight (Monoisotopic): 446.1049

AlogP: 4.70

#Rotatable Bonds: 7

Polar Surface Area: 114.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.90

CX Basic pKa: ┄

CX LogP: 4.75

CX LogD: 4.63

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.32

Np Likeness Score: -1.93

References

1. Cho Y, Ioerger TR, Sacchettini JC..  (2008)  Discovery of novel nitrobenzothiazole inhibitors for Mycobacterium tuberculosis ATP phosphoribosyl transferase (HisG) through virtual screening.,  51  (19): [PMID:18778048] [10.1021/jm800328v]

Source

Source(1):

• Scientific Literature