1-(5-(4-methoxyphenylamino)-2-phenyl-1,3,4-thiadiazol-3(2H)-yl)-2-(m-tolyloxy)ethanone

ID: ALA2288307

Chembl Id: CHEMBL2288307

PubChem CID: 136240214

Max Phase: Preclinical

Molecular Formula: C24H23N3O3S

Molecular Weight: 433.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC2=NN(C(=O)COc3cccc(C)c3)C(c3ccccc3)S2)cc1

Standard InChI:  InChI=1S/C24H23N3O3S/c1-17-7-6-10-21(15-17)30-16-22(28)27-23(18-8-4-3-5-9-18)31-24(26-27)25-19-11-13-20(29-2)14-12-19/h3-15,23H,16H2,1-2H3,(H,25,26)

Standard InChI Key:  NCRMAPANDBRFFU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2288307

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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: 433.53

Molecular Weight (Monoisotopic): 433.1460

AlogP: 5.04

#Rotatable Bonds: 6

Polar Surface Area: 63.16

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.60

CX Basic pKa:

CX LogP: 5.60

CX LogD: 5.60

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.59

Np Likeness Score: -1.31

References

1. KHAN MH, BANO Q, GIRI S, NIZAMUDDIN.  (1994)  Biological Activity of Some 2-Arylamino-4-aryloxyacetyl-2-1, 3, 4-thiadiazolidine Derivatives,  19  (4): [10.1584/jpestics.19.4_305]

Source

Source(1):

• Scientific Literature