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

ID: ALA4077005

Chembl Id: CHEMBL4077005

PubChem CID: 137650239

Max Phase: Preclinical

Molecular Formula: C33H21N7OS2

Molecular Weight: 595.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1c(-c2ccc(-c3ccccc3)cc2)nc(SCc2ccc(-c3nn4c(-c5ccccc5)nnc4s3)cc2)[nH]c1=O

Standard InChI:  InChI=1S/C33H21N7OS2/c34-19-27-28(24-17-15-23(16-18-24)22-7-3-1-4-8-22)35-32(36-30(27)41)42-20-21-11-13-26(14-12-21)31-39-40-29(37-38-33(40)43-31)25-9-5-2-6-10-25/h1-18H,20H2,(H,35,36,41)

Standard InChI Key:  BPAYRVOWKOISEV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4077005

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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: 595.71

Molecular Weight (Monoisotopic): 595.1249

AlogP: 7.10

#Rotatable Bonds: 7

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: 7.14

CX LogD: 6.61

Aromatic Rings: 7

Heavy Atoms: 43

QED Weighted: 0.15

Np Likeness Score: -1.90

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