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

ID: ALA4090910

Chembl Id: CHEMBL4090910

PubChem CID: 137641953

Max Phase: Preclinical

Molecular Formula: C27H17N7OS2

Molecular Weight: 519.62

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccccc2)nc(SCc2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C27H17N7OS2/c28-15-21-22(18-7-3-1-4-8-18)29-26(30-24(21)35)36-16-17-11-13-20(14-12-17)25-33-34-23(31-32-27(34)37-25)19-9-5-2-6-10-19/h1-14H,16H2,(H,29,30,35)

Standard InChI Key:  XSVQPYHLPMGVCX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4090910

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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: 519.62

Molecular Weight (Monoisotopic): 519.0936

AlogP: 5.43

#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: 6.80

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 4.96

Aromatic Rings: 6

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: -2.18

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