2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-pyridyl)-N-(3,4,5-trimethoxyphenyl)acetamide

ID: ALA5200852

PubChem CID: 168291954

Max Phase: Preclinical

Molecular Formula: C23H21N3O4S2

Molecular Weight: 467.57

Names and Identifiers

Canonical SMILES:  COc1cc(N(C(=O)CSc2nc3ccccc3s2)c2ccncc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H21N3O4S2/c1-28-18-12-16(13-19(29-2)22(18)30-3)26(15-8-10-24-11-9-15)21(27)14-31-23-25-17-6-4-5-7-20(17)32-23/h4-13H,14H2,1-3H3

Standard InChI Key:  FGCCQYQEHCBGFM-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5200852

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 467.57

Molecular Weight (Monoisotopic): 467.0973

AlogP: 5.17

#Rotatable Bonds: 8

Polar Surface Area: 73.78

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.23

CX Basic pKa: 4.29

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.33

Np Likeness Score: -1.52

References

1. Arya GC, Kaur K, Jaitak V..  (2021)  Isoxazole derivatives as anticancer agent: A review on synthetic strategies, mechanism of action and SAR studies.,  221  [PMID:34000484] [10.1016/j.ejmech.2021.113511]

Source

Source(1):

• Scientific Literature