1-(thiazol-2-yl)ethanone O-4-chlorobenzoyl oxime

ID: ALA1093346

Chembl Id: CHEMBL1093346

Cas Number: 866050-61-5

PubChem CID: 5524575

Max Phase: Preclinical

Molecular Formula: C12H9ClN2O2S

Molecular Weight: 280.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C/C(=N\OC(=O)c1ccc(Cl)cc1)c1nccs1

Standard InChI:  InChI=1S/C12H9ClN2O2S/c1-8(11-14-6-7-18-11)15-17-12(16)9-2-4-10(13)5-3-9/h2-7H,1H3/b15-8+

Standard InChI Key:  KSHSYBSEZAKVGL-OVCLIPMQSA-N

Alternative Forms

1. Parent:

   

   ALA1093346

   2-{[(4-Chlorobenzoyl)oxy]ethanimidoyl}-1,3-thiazole

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: 280.74

Molecular Weight (Monoisotopic): 280.0073

AlogP: 3.38

#Rotatable Bonds: 3

Polar Surface Area: 51.55

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.48

CX LogP: 3.38

CX LogD: 3.38

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.49

Np Likeness Score: -1.31

References

1. Bachovchin DA, Wolfe MR, Masuda K, Brown SJ, Spicer TP, Fernandez-Vega V, Chase P, Hodder PS, Rosen H, Cravatt BF..  (2010)  Oxime esters as selective, covalent inhibitors of the serine hydrolase retinoblastoma-binding protein 9 (RBBP9).,  20  (7): [PMID:20207142] [10.1016/j.bmcl.2010.02.011]

2. PubChem BioAssay data set, 

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays