N-(5-((5-bromofuran-2-yl)methylene)-4-oxo-2-thioxothiazolidin-3-yl)acetamide

ID: ALA592184

Chembl Id: CHEMBL592184

PubChem CID: 1581118

Max Phase: Preclinical

Molecular Formula: C10H7BrN2O3S2

Molecular Weight: 347.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S

Standard InChI:  InChI=1S/C10H7BrN2O3S2/c1-5(14)12-13-9(15)7(18-10(13)17)4-6-2-3-8(11)16-6/h2-4H,1H3,(H,12,14)/b7-4-

Standard InChI Key:  TXLJNTGPMJQXJR-DAXSKMNVSA-N

Alternative Forms

1. Parent:

   

   ALA592184

   N-{5-[(5-bromo-2-furyl)methylene]-4-oxo-2-thioxo-1,3-thiazolidin-3-yl}acetamide

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: 347.22

Molecular Weight (Monoisotopic): 345.9081

AlogP: 2.29

#Rotatable Bonds: 2

Polar Surface Area: 62.55

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.03

CX Basic pKa: ┄

CX LogP: 1.68

CX LogD: 1.67

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.66

Np Likeness Score: -2.23

References

1. Fan C, Clay MD, Deyholos MK, Vederas JC..  (2010)  Exploration of inhibitors for diaminopimelate aminotransferase.,  18  (6): [PMID:20185317] [10.1016/j.bmc.2010.02.001]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays