4-(2-Chloro-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: ALA4101107

Chembl Id: CHEMBL4101107

PubChem CID: 137658902

Max Phase: Preclinical

Molecular Formula: C27H16ClN7OS2

Molecular Weight: 554.06

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccccc2Cl)nc(SCc2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C27H16ClN7OS2/c28-21-9-5-4-8-19(21)22-20(14-29)24(36)31-26(30-22)37-15-16-10-12-18(13-11-16)25-34-35-23(32-33-27(35)38-25)17-6-2-1-3-7-17/h1-13H,15H2,(H,30,31,36)

Standard InChI Key:  TUZUYCGNSWXXGG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4101107

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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: 554.06

Molecular Weight (Monoisotopic): 553.0546

AlogP: 6.09

#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: 6.95

CX Basic pKa: ┄

CX LogP: 6.10

CX LogD: 5.64

Aromatic Rings: 6

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -2.24

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