TCMDC-124316

ID: ALA534214

Chembl Id: CHEMBL534214

Cas Number: 897480-00-1

PubChem CID: 7292627

Max Phase: Preclinical

Molecular Formula: C16H13ClN4O4S

Molecular Weight: 392.82

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-124316 | TCMDC-124316 | TCMDC-124316|897480-00-1|(4-(4-chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone|4-chloro-2-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole|MLS001234208|BDBM3699|CHEMBL534214|cid_7292627|HMS3026L18|AKOS024663553|[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone|SMR000811653|VU0465046-1|F2609-1801|[4-(4-chloro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitro-2-furyl)methanone

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(Cl)cccc3s2)CC1

Standard InChI:  InChI=1S/C16H13ClN4O4S/c17-10-2-1-3-12-14(10)18-16(26-12)20-8-6-19(7-9-20)15(22)11-4-5-13(25-11)21(23)24/h1-5H,6-9H2

Standard InChI Key:  OSKIVDKGVBSULW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA534214

   (4-(4-Chlorobenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone

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: 392.82

Molecular Weight (Monoisotopic): 392.0346

AlogP: 3.41

#Rotatable Bonds: 3

Polar Surface Area: 92.72

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.72

CX LogP: 3.53

CX LogD: 3.53

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.50

Np Likeness Score: -2.64

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

4. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(3):

• GSK Malaria Screening
• PubChem BioAssays
• St Jude Leishmania Screening