Details of the Drug

General Information of Drug (ID: DM396OK)

Drug Name

(-)-7-N-methyldibromophakellin

Synonyms

CHEMBL505073; (-)-7-N-methyldibromophakellin

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

403.07

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C12H13Br2N5O
IUPAC Name: (1R,5S)-3-amino-7,8-dibromo-4-methyl-2,4,6,12-tetrazatetracyclo[10.3.0.01,5.06,10]pentadeca-2,7,9-trien-11-one
Canonical SMILES: CN1[C@@H]2[C@]3(CCCN3C(=O)C4=CC(=C(N24)Br)Br)N=C1N
InChI: InChI=1S/C12H13Br2N5O/c1-17-10-12(16-11(17)15)3-2-4-18(12)9(20)7-5-6(13)8(14)19(7)10/h5,10H,2-4H2,1H3,(H2,15,16)/t10-,12+/m0/s1
InChIKey: YPAFHZXYEACLQB-CMPLNLGQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Arachidonate 12-lipoxygenase (12-LOX)	TT12ABZ	LOX12_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	An analysis of phakellin and oroidin structures stimulated by further study of an Agelas sponge. J Nat Prod. 2004 Aug;67(8):1256-61.