methyl 2-(6-bromo-5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3(2H)-yl)benzo[d]thiazol-2-ylthio)acetate

ID: ALA2230208

Chembl Id: CHEMBL2230208

PubChem CID: 45276970

Max Phase: Preclinical

Molecular Formula: C16H16BrN3O4S2

Molecular Weight: 458.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COC(=O)CSc1nc2cc(-n3nc(C(C)(C)C)oc3=O)c(Br)cc2s1

Standard InChI:  InChI=1S/C16H16BrN3O4S2/c1-16(2,3)13-19-20(15(22)24-13)10-6-9-11(5-8(10)17)26-14(18-9)25-7-12(21)23-4/h5-6H,7H2,1-4H3

Standard InChI Key:  SXFCGFPFDFNHFH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2230208

   Methyl 2-[[6-bromo-5-(5-tert-butyl-2-oxo-1,3,4-oxadiazol-3-yl)-1,3-benzothiazol-2-yl]sulfanyl]acetate

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: 458.36

Molecular Weight (Monoisotopic): 456.9766

AlogP: 3.76

#Rotatable Bonds: 4

Polar Surface Area: 87.22

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.37

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.43

Np Likeness Score: -1.63

References

1. Jiang LL, Tan Y, Zhu XL, Wang ZF, Zuo Y, Chen Q, Xi Z, Yang GF..  (2010)  Design, synthesis, and 3D-QSAR analysis of novel 1,3,4-oxadiazol-2(3H)-ones as protoporphyrinogen oxidase inhibitors.,  58  (5): [PMID:19954223] [10.1021/jf9026298]

Source

Source(1):

• Scientific Literature