Details of the Drug

General Information of Drug (ID: DMX6UYN)

Drug Name
(+)-BUTACLAMOL
Synonyms
d-Butaclamol; (+)-Butaclamol; BUTACLAMOL; CHEMBL8514; 56245-67-1; 1H-Benzo(6,7)cyclohepta(1,2,3-de)pyrido(2,1-a)isoquinolin-3-ol, 2,3,4,4a,8,9,13b,14-octahydro-3-(1,1-dimethylethyl)-, (3S-(3-alpha,4a-alpha,13b-beta))-; (+/-)-Butaclamol hydrochloride; BUTACLAMOL,d-; AC1L1XRQ; BUTACLAMOL,(+); GTPL62; BUTACLAMOL, (-); Biomol-NT_000018; Lopac0_000475; Lopac0_000187; SCHEMBL122821; BPBio1_001177; ZZJYIKPMDIWRSN-HWBMXIPRSA-N; CHEBI:109533; HMS2089C08; ZINC2008410; PDSP2_000547; PDSP2_001512; BDBM50008735; CCG-204282; NCGC00162085-04
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) 361.5
Topological Polar Surface Area (xlogp) 5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C25H31NO
IUPAC Name
(1S,6S,8S)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-ol
Canonical SMILES
CC(C)(C)[C@@]1(CCN2C[C@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@@H]2C1)O
InChI
InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m0/s1
InChIKey
ZZJYIKPMDIWRSN-HWBMXIPRSA-N
Cross-matching ID
PubChem CID
37459
ChEBI ID
CHEBI:109533
CAS Number
56245-67-1
TTD ID
D0O7DA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
Dopamine D1 receptor (D1R) TTZFYLI DRD1_HUMAN Inhibitor [3]
Dopamine D2 receptor (D2R) TTEX248 DRD2_HUMAN Inhibitor [4]
Dopamine D3 receptor (D3R) TT4C8EA DRD3_HUMAN Inhibitor [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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