3,3'-(7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-3,6-diyl)bis(2H-chromen-2-one)

ID: ALA4452542

Chembl Id: CHEMBL4452542

PubChem CID: 155523206

Max Phase: Preclinical

Molecular Formula: C22H12N4O4S

Molecular Weight: 428.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2cc1C1=Nn2c(nnc2-c2cc3ccccc3oc2=O)SC1

Standard InChI:  InChI=1S/C22H12N4O4S/c27-20-14(9-12-5-1-3-7-17(12)29-20)16-11-31-22-24-23-19(26(22)25-16)15-10-13-6-2-4-8-18(13)30-21(15)28/h1-10H,11H2

Standard InChI Key:  VCVUHVJTTAHPGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4452542

   ---

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: 428.43

Molecular Weight (Monoisotopic): 428.0579

AlogP: 3.52

#Rotatable Bonds: 2

Polar Surface Area: 103.49

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -0.85

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