General Information of Drug (ID: DM60Y8M)

Drug Name
1-Adamantan-1-ylmethyl-3-thiazol-2-yl-thiourea
Synonyms
CHEMBL149161; AC1MHEHW; 1-Adamantan-1-ylmethyl-3-thiazol-2-yl-thiourea; SCHEMBL6281905; PHI-535; BDBM50097038; 1-(1-adamantylmethyl)-3-thiazol-2-yl-thiourea; 1-(1-Adamantylmethyl)-3-(2-thiazolyl)thiourea; 1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 307.5
Logarithm of the Partition Coefficient (xlogp) 3.8
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C15H21N3S2
IUPAC Name
1-(1-adamantylmethyl)-3-(1,3-thiazol-2-yl)thiourea
Canonical SMILES
C1C2CC3CC1CC(C2)(C3)CNC(=S)NC4=NC=CS4
InChI
InChI=1S/C15H21N3S2/c19-13(18-14-16-1-2-20-14)17-9-15-6-10-3-11(7-15)5-12(4-10)8-15/h1-2,10-12H,3-9H2,(H2,16,17,18,19)
InChIKey
YVDWMGNODCFVJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3003031
TTD ID
D06ZGS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Anti-HIV activity of aromatic and heterocyclic thiazolyl thiourea compounds. Bioorg Med Chem Lett. 2001 Feb 26;11(4):523-8.