3-(6-p-tolyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-3-yl)-2H-chromen-2-one

ID: ALA4459992

Chembl Id: CHEMBL4459992

PubChem CID: 155527607

Max Phase: Preclinical

Molecular Formula: C20H14N4O2S

Molecular Weight: 374.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1

Standard InChI:  InChI=1S/C20H14N4O2S/c1-12-6-8-13(9-7-12)16-11-27-20-22-21-18(24(20)23-16)15-10-14-4-2-3-5-17(14)26-19(15)25/h2-10H,11H2,1H3

Standard InChI Key:  XPNRDBHJJPZTDK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4459992

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 374.43

Molecular Weight (Monoisotopic): 374.0837

AlogP: 3.72

#Rotatable Bonds: 2

Polar Surface Area: 73.28

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.28

CX LogD: 3.28

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.26

References

1. Zhang L, Xu Z..  (2019)  Coumarin-containing hybrids and their anticancer activities.,  181  [PMID:31404864] [10.1016/j.ejmech.2019.111587]

Source

Source(1):

• Scientific Literature