TCMDC-125149

ID: ALA547175

Chembl Id: CHEMBL547175

Cas Number: 897481-52-6

PubChem CID: 7539642

Max Phase: Preclinical

Molecular Formula: C16H12F2N4O4S

Molecular Weight: 394.36

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-125149 | TCMDC-125149 | TCMDC-125149|MLS001234228|897481-52-6|SMR000811655|[4-(4,6-difluoro-1,3-benzothiazol-2-yl)piperazin-1-yl]-(5-nitrofuran-2-yl)methanone|4,6-difluoro-2-[4-(5-nitrofuran-2-carbonyl)piperazin-1-yl]-1,3-benzothiazole|CHEMBL547175|BDBM87566|cid_7539642|HMS3034H12|AKOS024663585|VU0465059-1|F2609-2095|(4-(4,6-difluorobenzo[d]thiazol-2-yl)piperazin-1-yl)(5-nitrofuran-2-yl)methanone|[4-(4,6-difluoro-1,3-benzothiazol-2-yl)-1-piperazinyl]-(5-nitro-2-furanyl)methanone|[4-(4,6-diShow More⌵

Canonical SMILES:  O=C(c1ccc([N+](=O)[O-])o1)N1CCN(c2nc3c(F)cc(F)cc3s2)CC1

Standard InChI:  InChI=1S/C16H12F2N4O4S/c17-9-7-10(18)14-12(8-9)27-16(19-14)21-5-3-20(4-6-21)15(23)11-1-2-13(26-11)22(24)25/h1-2,7-8H,3-6H2

Standard InChI Key:  VRSINMROUNVKEL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA547175

   [4-(4,6-Difluoro-1,3-benzothiazol-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: 394.36

Molecular Weight (Monoisotopic): 394.0547

AlogP: 3.04

#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: 1.29

CX LogP: 3.21

CX LogD: 3.21

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -2.69

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