TDR82732

ID: ALA2093835

Chembl Id: CHEMBL2093835

Cas Number: 886948-82-9

PubChem CID: 7590077

Max Phase: Preclinical

Molecular Formula: C17H13ClN2O4S

Molecular Weight: 376.82

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TDR82732 | 886948-82-9|N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide|N-(7-chloro-4-methoxybenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide|CHEMBL2093835|TDR82732|AKOS024672293|SR-01000915308|SR-01000915308-1|F2708-0071

Canonical SMILES:  COc1ccc(Cl)c2sc(NC(=O)c3ccc4c(c3)OCCO4)nc12

Standard InChI:  InChI=1S/C17H13ClN2O4S/c1-22-12-5-3-10(18)15-14(12)19-17(25-15)20-16(21)9-2-4-11-13(8-9)24-7-6-23-11/h2-5,8H,6-7H2,1H3,(H,19,20,21)

Standard InChI Key:  RPBGDHLIBCJHFQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2093835

   N-(7-chloro-4-methoxybenzo[d]thiazol-2-yl)-2,3-dihydrobenzo[b][1,4]dioxine-6-carboxamide

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: 376.82

Molecular Weight (Monoisotopic): 376.0285

AlogP: 3.98

#Rotatable Bonds: 3

Polar Surface Area: 69.68

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.92

CX Basic pKa:

CX LogP: 3.85

CX LogD: 3.85

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.75

Np Likeness Score: -1.83

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