1-Adamantyl-3-[(4-aminophenyl)sulfonyl]thiourea

ID: ALA3247968

Chembl Id: CHEMBL3247968

Cas Number: 70889-42-8

PubChem CID: 3007732

Max Phase: Preclinical

Molecular Formula: C17H23N3O2S2

Molecular Weight: 365.52

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Nc1ccc(S(=O)(=O)NC(=S)NC23CC4CC(CC(C4)C2)C3)cc1

Standard InChI:  InChI=1S/C17H23N3O2S2/c18-14-1-3-15(4-2-14)24(21,22)20-16(23)19-17-8-11-5-12(9-17)7-13(6-11)10-17/h1-4,11-13H,5-10,18H2,(H2,19,20,23)

Standard InChI Key:  CCXRZQQHYXHRIL-UHFFFAOYSA-N

Associated Targets(non-human)

unidentified influenza virus (265 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Herpesviridae sp. (115 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Semliki Forest virus (705 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Respirovirus muris (30 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza B virus (2113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Enterovirus (1116 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 365.52Molecular Weight (Monoisotopic): 365.1232AlogP: 2.39#Rotatable Bonds: 3
Polar Surface Area: 84.22Molecular Species: ACIDHBA: 4HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 6.07CX Basic pKa: 2.20CX LogP: 2.61CX LogD: 1.80
Aromatic Rings: 1Heavy Atoms: 24QED Weighted: 0.57Np Likeness Score: -1.03

References

1. Tilley JW, Levitan P, Kramer MJ..  (1979)  Adamantylthiourea derivatives as antiviral agents.,  22  (8): [PMID:490532] [10.1021/jm00194a025]

Source