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

ID: ALA4434896

Chembl Id: CHEMBL4434896

PubChem CID: 155510856

Max Phase: Preclinical

Molecular Formula: C19H11N5O4S

Molecular Weight: 405.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2cc1-c1nnc2n1N=C(c1ccc([N+](=O)[O-])cc1)CS2

Standard InChI:  InChI=1S/C19H11N5O4S/c25-18-14(9-12-3-1-2-4-16(12)28-18)17-20-21-19-23(17)22-15(10-29-19)11-5-7-13(8-6-11)24(26)27/h1-9H,10H2

Standard InChI Key:  WLJLRSNSESMWED-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4434896

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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: 405.40

Molecular Weight (Monoisotopic): 405.0532

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 116.42

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.71

CX LogD: 2.71

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -1.43

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