Details of the Drug

General Information of Drug (ID: DMTEW80)

Drug Name

FK-906

Synonyms

FR-115906

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

790.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

19

Hydrogen Bond Donor Count

4

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C40H64ClN7O7
IUPAC Name: [(2S)-1-[[(2S)-1-[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-methylheptan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl] N-methyl-N-[2-[methyl(morpholine-4-carbonyl)amino]ethyl]carbamate;hydrochloride
Canonical SMILES: CC(C)CC[C@@H]([C@H](CC1CCCCC1)NC(=O)[C@H](CC2=CN=CN2)N(C)C(=O)[C@H](CC3=CC=CC=C3)OC(=O)N(C)CCN(C)C(=O)N4CCOCC4)O.Cl
InChI: InChI=1S/C40H63N7O7.ClH/c1-29(2)16-17-35(48)33(24-30-12-8-6-9-13-30)43-37(49)34(26-32-27-41-28-42-32)46(5)38(50)36(25-31-14-10-7-11-15-31)54-40(52)45(4)19-18-44(3)39(51)47-20-22-53-23-21-47;/h7,10-11,14-15,27-30,33-36,48H,6,8-9,12-13,16-26H2,1-5H3,(H,41,42)(H,43,49);1H/t33-,34-,35-,36-;/m0./s1
InChIKey: MBTHCNKHNNGZGE-GIOOZNHKSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensinogenase renin (REN)	TTB2MXP	RENI_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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 800001939)
2	Antihypertensive efficacy of FK906, a novel human renin inhibitor. Clin Ther. 1993 May-Jun;15(3):539-48.