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

ID: ALA4439249

Chembl Id: CHEMBL4439249

PubChem CID: 155513868

Max Phase: Preclinical

Molecular Formula: C19H11FN4O2S

Molecular Weight: 378.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(F)cc1)CS2

Standard InChI:  InChI=1S/C19H11FN4O2S/c20-13-7-5-11(6-8-13)15-10-27-19-22-21-17(24(19)23-15)14-9-12-3-1-2-4-16(12)26-18(14)25/h1-9H,10H2

Standard InChI Key:  NLBWZRZAZIDLCC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4439249

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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: 378.39

Molecular Weight (Monoisotopic): 378.0587

AlogP: 3.55

#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: 2.91

CX LogD: 2.91

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.50

Np Likeness Score: -1.45

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