Details of the Drug

General Information of Drug (ID: DMRH291)

Drug Name

Dexanabinol

Synonyms

Sinnabidiol; HU 211; HU-211; PRS 211007-000; (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol; 1,1-Dimethylheptyl-11-hydroxytetrahydrocannabinol; 1,1-Dimethylheptyl-7-hydroxy-delta(6)-tetrahydrocannabinol; 11-Hydroxy-delta(8)-tetrahydrocannabinol-dimethylheptyl; 11-Hydroxy-delta-8-dmh-thc; 11-Hydroxymethyl-delta(8)-tetrahydrocannabinol-dimethylheptyl; 11-OH-delta(8)-Thc-dmh; 5'(1,1-Dimethylheptyl)-7-hydroxyhexahydrocannabinol; 7-Hydroxy-delta-6-tetrahydrocannabinoldimethylheptyl

Indication

Disease Entry	ICD 11	Status	REF
Traumatic brain injury	NA07.Z	Phase 3	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

386.6

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C25H38O3
IUPAC Name: (6aS,10aS)-9-(hydroxymethyl)-6,6-dimethyl-3-(2-methyloctan-2-yl)-6a,7,10,10a-tetrahydrobenzo[c]chromen-1-ol
Canonical SMILES: CCCCCCC(C)(C)C1=CC(=C2[C@H]3CC(=CC[C@@H]3C(OC2=C1)(C)C)CO)O
InChI: InChI=1S/C25H38O3/c1-6-7-8-9-12-24(2,3)18-14-21(27)23-19-13-17(16-26)10-11-20(19)25(4,5)28-22(23)15-18/h10,14-15,19-20,26-27H,6-9,11-13,16H2,1-5H3/t19-,20-/m0/s1
InChIKey: SSQJFGMEZBFMNV-PMACEKPBSA-N

Cross-matching ID

PubChem CID: 107778
CAS Number: 112924-45-5
DrugBank ID: DB06444
TTD ID: D0Y9RO

Combinatorial Drugs (CBD)

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
N-methyl-D-aspartate receptor (NMDAR)	TT9IK2Z	NOUNIPROTAC	Antagonist	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Cannabinoid receptor 1 (CNR1)	OTEALO6G	CNR1_HUMAN	Drug Response	[2]
Caspase-3 (CASP3)	OTIJRBE7	CASP3_HUMAN	Gene/Protein Processing	[2]
Glycogen synthase kinase-3 beta (GSK3B)	OTL3L14B	GSK3B_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 1 (MAPK1)	OTH85PI5	MK01_HUMAN	Post-Translational Modifications	[2]
Mitogen-activated protein kinase 3 (MAPK3)	OTCYKGKO	MK03_HUMAN	Post-Translational Modifications	[2]
Nuclear protein 1 (NUPR1)	OT4FU8C0	NUPR1_HUMAN	Gene/Protein Processing	[2]
Poly polymerase 1 (PARP1)	OT310QSG	PARP1_HUMAN	Protein Interaction/Cellular Processes	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Emerging treatments for traumatic brain injury. Expert Opin Emerg Drugs. 2009 Mar;14(1):67-84.
2	Cannabinoid receptor 1 is a potential drug target for treatment of translocation-positive rhabdomyosarcoma. Mol Cancer Ther. 2009 Jul;8(7):1838-45. doi: 10.1158/1535-7163.MCT-08-1147. Epub 2009 Jun 9.