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

ID: ALA1092114

Chembl Id: CHEMBL1092114

Cas Number: 866050-60-4

PubChem CID: 5524574

Max Phase: Preclinical

Molecular Formula: C13H12N2O3S

Molecular Weight: 276.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)O/N=C(\C)c2nccs2)cc1

Standard InChI:  InChI=1S/C13H12N2O3S/c1-9(12-14-7-8-19-12)15-18-13(16)10-3-5-11(17-2)6-4-10/h3-8H,1-2H3/b15-9+

Standard InChI Key:  LZDAJNLKAUTBLD-OQLLNIDSSA-N

Alternative Forms

1. Parent:

   

   ALA1092114

   2-{[(4-Methoxybenzoyl)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: 276.32

Molecular Weight (Monoisotopic): 276.0569

AlogP: 2.73

#Rotatable Bonds: 4

Polar Surface Area: 60.78

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.48

CX LogP: 2.62

CX LogD: 2.62

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.49

Np Likeness Score: -0.97

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