(Z)-5-(3',5'-Diiodo-4'-hydroxybenzylidene)-2-thioxothiazolidine-4-one

ID: ALA458614

Chembl Id: CHEMBL458614

PubChem CID: 5761737

Max Phase: Preclinical

Molecular Formula: C10H5I2NO2S2

Molecular Weight: 489.10

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1NC(=S)S/C1=C\c1cc(I)c(O)c(I)c1

Standard InChI:  InChI=1S/C10H5I2NO2S2/c11-5-1-4(2-6(12)8(5)14)3-7-9(15)13-10(16)17-7/h1-3,14H,(H,13,15,16)/b7-3-

Standard InChI Key:  UWZSTBUXXVVCKT-CLTKARDFSA-N

Alternative Forms

1. Parent:

   

   ALA458614

   (Z)-5-(3'',5''-Diiodo-4''-hydroxybenzylidene)-2-thioxothiazolidine-4-one

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: 489.10

Molecular Weight (Monoisotopic): 488.7851

AlogP: 3.09

#Rotatable Bonds: 1

Polar Surface Area: 49.33

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.93

CX Basic pKa: ┄

CX LogP: 4.29

CX LogD: 2.08

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.36

Np Likeness Score: -1.19

References

1. Russell AJ, Westwood IM, Crawford MH, Robinson J, Kawamura A, Redfield C, Laurieri N, Lowe ED, Davies SG, Sim E..  (2009)  Selective small molecule inhibitors of the potential breast cancer marker, human arylamine N-acetyltransferase 1, and its murine homologue, mouse arylamine N-acetyltransferase 2.,  17  (2): [PMID:19059786] [10.1016/j.bmc.2008.11.032]

Source

Source(1):

• Scientific Literature