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

ID: ALA4473974

Chembl Id: CHEMBL4473974

PubChem CID: 155536688

Max Phase: Preclinical

Molecular Formula: C25H16N4O2S

Molecular Weight: 436.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc(-c3ccccc3)cc1)CS2

Standard InChI:  InChI=1S/C25H16N4O2S/c30-24-20(14-19-8-4-5-9-22(19)31-24)23-26-27-25-29(23)28-21(15-32-25)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-14H,15H2

Standard InChI Key:  FTNBXQFFWGRDNB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4473974

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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: 436.50

Molecular Weight (Monoisotopic): 436.0994

AlogP: 5.08

#Rotatable Bonds: 3

Polar Surface Area: 73.28

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.37

Np Likeness Score: -1.00

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