2-{4-[3-(2-Chloro-phenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-benzylsulfanyl}-4-(2,4-dichloro-phenyl)-6-oxo-1,6-dihydro-pyrimidine-5-carbonitrile

ID: ALA4105464

Chembl Id: CHEMBL4105464

PubChem CID: 137656703

Max Phase: Preclinical

Molecular Formula: C27H14Cl3N7OS2

Molecular Weight: 622.95

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(Cl)cc2Cl)nc(SCc2ccc(-c3nn4c(-c5ccccc5Cl)nnc4s3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C27H14Cl3N7OS2/c28-16-9-10-17(21(30)11-16)22-19(12-31)24(38)33-26(32-22)39-13-14-5-7-15(8-6-14)25-36-37-23(34-35-27(37)40-25)18-3-1-2-4-20(18)29/h1-11H,13H2,(H,32,33,38)

Standard InChI Key:  JSFMTZVXZFHYST-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4105464

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 622.95

Molecular Weight (Monoisotopic): 620.9767

AlogP: 7.39

#Rotatable Bonds: 6

Polar Surface Area: 112.62

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 7.00

CX Basic pKa: ┄

CX LogP: 7.31

CX LogD: 6.87

Aromatic Rings: 6

Heavy Atoms: 40

QED Weighted: 0.15

Np Likeness Score: -2.25

References

1. Cui P, Li X, Zhu M, Wang B, Liu J, Chen H..  (2017)  Design, synthesis and antimicrobial activities of thiouracil derivatives containing triazolo-thiadiazole as SecA inhibitors.,  127  [PMID:28039774] [10.1016/j.ejmech.2016.12.053]

Source

Source(1):

• Scientific Literature