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

ID: ALA4563218

Chembl Id: CHEMBL4563218

PubChem CID: 155559277

Max Phase: Preclinical

Molecular Formula: C21H14N4O3S

Molecular Weight: 402.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(C2=Nn3c(nnc3-c3cc4ccccc4oc3=O)SC2)cc1

Standard InChI:  InChI=1S/C21H14N4O3S/c1-12(26)13-6-8-14(9-7-13)17-11-29-21-23-22-19(25(21)24-17)16-10-15-4-2-3-5-18(15)28-20(16)27/h2-10H,11H2,1H3

Standard InChI Key:  PYIKQKFQYMLWOT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4563218

   ---

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: 402.44

Molecular Weight (Monoisotopic): 402.0787

AlogP: 3.61

#Rotatable Bonds: 3

Polar Surface Area: 90.35

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -1.15

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