1-[2-Benzylthio-4-chloro-5-(3-phenyl-1,2,4-oxadiazol-5-yl)benzenesulfonyl]-3-hydroxyguanidine

ID: ALA2064120

PubChem CID: 70684432

Max Phase: Preclinical

Molecular Formula: C22H18ClN5O4S2

Molecular Weight: 516.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(NO)NS(=O)(=O)c1cc(-c2nc(-c3ccccc3)no2)c(Cl)cc1SCc1ccccc1

Standard InChI:  InChI=1S/C22H18ClN5O4S2/c23-17-12-18(33-13-14-7-3-1-4-8-14)19(34(30,31)28-22(24)26-29)11-16(17)21-25-20(27-32-21)15-9-5-2-6-10-15/h1-12,29H,13H2,(H3,24,26,28)

Standard InChI Key:  LZOUBQBQGOGHLX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2064120

   2-[2-Benzylsulfanyl-4-chloro-5-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]sulfonyl-1-hydroxyguanidine

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: 516.00

Molecular Weight (Monoisotopic): 515.0489

AlogP: 4.54

#Rotatable Bonds: 7

Polar Surface Area: 141.20

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.62

CX Basic pKa: 3.70

CX LogP: 5.68

CX LogD: 5.65

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.12

Np Likeness Score: -1.35

References

1. Brożewicz K, Sławiński J..  (2012)  1-(2-Mercaptobenzenesulfonyl)-3-hydroxyguanidines--novel potent antiproliferatives, synthesis and in vitro biological activity.,  55  [PMID:22892345] [10.1016/j.ejmech.2012.07.042]

Source

Source(1):

• Scientific Literature