4-(2,6-Dichloro-phenyl)-6-oxo-2-[4-(3-phenyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-benzylsulfanyl]-1,6-dihydropyrimidine-5-carbonitrile

ID: ALA4064134

Chembl Id: CHEMBL4064134

PubChem CID: 137636492

Max Phase: Preclinical

Molecular Formula: C27H15Cl2N7OS2

Molecular Weight: 588.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2c(Cl)cccc2Cl)nc(SCc2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C27H15Cl2N7OS2/c28-19-7-4-8-20(29)21(19)22-18(13-30)24(37)32-26(31-22)38-14-15-9-11-17(12-10-15)25-35-36-23(33-34-27(36)39-25)16-5-2-1-3-6-16/h1-12H,14H2,(H,31,32,37)

Standard InChI Key:  JLSFUPHZHYBXEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4064134

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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: 588.51

Molecular Weight (Monoisotopic): 587.0157

AlogP: 6.74

#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: 6.70

CX LogD: 6.26

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -2.19

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