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

Logarithm of the Partition Coefficient (xlogp)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEMBL8514
CAS Number: 56245-67-1
TTD ID: D0O7DA

Drug-Molecule Activity Atlas (DMA)^NEW

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Drug Pharmacogenomic Perturbation (DPP)^NEW

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Drug ADMET Endpoint Profile (DAE)^NEW

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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)

MIA Detail

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References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 62).
2	2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
3	7-Methyl-6,7,8,9,14,15-hexahydro-5H-benz[d]indolo[2,3-g]azecine: a new heterocyclic system and a new lead compound for dopamine receptor antagonists. J Med Chem. 2000 May 18;43(10):2079-81.
4	Synthesis and structure-activity relationships of 1-aralkyl-4-benzylpiperidine and 1-aralkyl-4-benzylpiperazine derivatives as potent sigma ligands. J Med Chem. 2005 Jan 13;48(1):266-73.
5	cis-4-(Piperazin-1-yl)-5,6,7a,8,9,10,11,11a-octahydrobenzofuro[2,3-h]quinazolin-2-amine (A-987306), a new histamine H4R antagonist that blocks pain... J Med Chem. 2008 Nov 27;51(22):7094-8.