TDR82729

ID: ALA2093834

Chembl Id: CHEMBL2093834

Cas Number: 922821-11-2

PubChem CID: 8670308

Max Phase: Preclinical

Molecular Formula: C15H9Cl3N2O2S

Molecular Weight: 387.68

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TDR82729 | 2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide|922821-11-2|2,4-dichloro-N-(7-chloro-4-methoxybenzo[d]thiazol-2-yl)benzamide|CHEMBL2093834|TDR82729|AKOS024672272|F2708-0020

Canonical SMILES:  COc1ccc(Cl)c2sc(NC(=O)c3ccc(Cl)cc3Cl)nc12

Standard InChI:  InChI=1S/C15H9Cl3N2O2S/c1-22-11-5-4-9(17)13-12(11)19-15(23-13)20-14(21)8-3-2-7(16)6-10(8)18/h2-6H,1H3,(H,19,20,21)

Standard InChI Key:  ATUGBSDHQGELOJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2093834

   2,4-dichloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)benzamide

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: 387.68

Molecular Weight (Monoisotopic): 385.9450

AlogP: 5.52

#Rotatable Bonds: 3

Polar Surface Area: 51.22

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.61

CX Basic pKa:

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: -2.18

References

1. Solomon Nwaka, Dominique Besson, Bernadette Ramirez, Louis Maes, An Matheeussen, Quentin Bickle, Nuha R. Mansour, Fouad Yousif, Simon Townson, Suzanne Gokool, Fidelis Cho-Ngwa, Moses Samje, Shailja Misra-Bhattacharya, P. K. Murthy, Foluke Fakorede, Jean-Marc Paris, Clive Yeates, Robert Ridley, Wesley C. Van Voorhis, Timothy Geary. WHO-TDR NTD Screening,  [10.6019/CHEMBL2093137]

Source

Source(1):

• WHO-TDR Malaria Screening