N-(3-(2-(4-nitrophenyl)-2-oxoethyl)thiazol-2(3H)-ylidene)acetamide oxalate

ID: ALA3244742

Chembl Id: CHEMBL3244742

PubChem CID: 90671963

Max Phase: Preclinical

Molecular Formula: C15H13N3O8S

Molecular Weight: 305.32

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)/N=c1\sccn1CC(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O

Standard InChI:  InChI=1S/C13H11N3O4S.C2H2O4/c1-9(17)14-13-15(6-7-21-13)8-12(18)10-2-4-11(5-3-10)16(19)20;3-1(4)2(5)6/h2-7H,8H2,1H3;(H,3,4)(H,5,6)/b14-13-;

Standard InChI Key:  HPMHZJMMYGYBAM-HPWRNOGASA-N

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: 305.32

Molecular Weight (Monoisotopic): 305.0470

AlogP: 1.79

#Rotatable Bonds: 4

Polar Surface Area: 94.57

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.45

CX Basic pKa: 0.33

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.49

Np Likeness Score: -1.98

References

1. Bhargava KK, Lee MH, Huang Y, Cunningham LS, Agrawal KC, Sartorelli AC..  (1977)  Tetramisole analogues as inhibitors of alkaline phosphatase, an enzyme involved in the resistance of neoplastic cells to 6-thiopurines.,  20  (4): [PMID:557560] [10.1021/jm00214a021]

Source

Source(1):

• Scientific Literature