Details of the Drug

General Information of Drug (ID: DMB24V7)

Drug Name

D-1367

Synonyms

167692-94-6; 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; D-1367; SCHEMBL15923700; DTXSID80570615; ZINC196470483; SC-92964; 2-(3,3-dimethylbutyl)-4,4,5,5,-tetramethyl-1,3,2-d; 1,3,2-Dioxaborolane, 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-

Indication

Disease Entry	ICD 11	Status	REF
Arthritis	FA20	Discontinued in Phase 1	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

212.14

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

0

Hydrogen Bond Acceptor Count

2

Chemical Identifiers

Formula: C12H25BO2
IUPAC Name: 2-(3,3-dimethylbutyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)CCC(C)(C)C
InChI: InChI=1S/C12H25BO2/c1-10(2,3)8-9-13-14-11(4,5)12(6,7)15-13/h8-9H2,1-7H3
InChIKey: JAHKBUBFJVAEDA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 15259989
CAS Number: 167692-94-6
TTD ID: D0E8MW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Prostaglandin G/H synthase (COX)	TTK0943	PGH1_HUMAN ; PGH2_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800005889)
2	US patent application no. 2007,0072,861, Method of using cyclooxygenase-2 inhibitors in the prevention of cardiovascular disorders.