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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)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 365.52 | Molecular Weight (Monoisotopic): 365.1232 | AlogP: 2.39 | #Rotatable Bonds: 3 |
Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 6.07 | CX Basic pKa: 2.20 | CX LogP: 2.61 | CX LogD: 1.80 |
Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np 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] |