Details of the Drug

General Information of Drug (ID: DMJSD5W)

Drug Name

FK-070

Synonyms

KDI-792; Kdi 792; FK 070; FK-070; AC1O5X7F; SCHEMBL8657761; JGCFJVFIRFTRKJ-YOLZMAEBSA-N; 130047-30-2; FR-121070; 167678-84-4; (2S,4R)-2-[(Z)-5-carboxy-1-pentenyl]-4-(4-chlorophenylsulfonylamino)-1-(3-pyridylmethyl)pyrrolidine hydrochloride; 5-Hexenoic acid, 6-((2S,4R)-4-(((4-chlorophenyl)sulfonyl)amino)-1-(3- pyridinylmethyl)-2-pyrrolidinyl)-, monohydrochloride, (5Z)-; 178895-18-6; (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid hydrochloride

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
1

Molecular Weight

500.4

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

10

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

7

Chemical Identifiers

Formula: C22H27Cl2N3O4S
IUPAC Name: (Z)-6-[(2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]hex-5-enoic acid;hydrochloride
Canonical SMILES: C1[C@H](CN([C@@H]1/C=C\\CCCC(=O)O)CC2=CN=CC=C2)NS(=O)(=O)C3=CC=C(C=C3)Cl.Cl
InChI: InChI=1S/C22H26ClN3O4S.ClH/c23-18-8-10-21(11-9-18)31(29,30)25-19-13-20(6-2-1-3-7-22(27)28)26(16-19)15-17-5-4-12-24-14-17;/h2,4-6,8-12,14,19-20,25H,1,3,7,13,15-16H2,(H,27,28);1H/b6-2-;/t19-,20-;/m1./s1
InChIKey: JGCFJVFIRFTRKJ-YOLZMAEBSA-N

Cross-matching ID

PubChem CID: 6442424
CAS Number: 130047-30-2
TTD ID: D0WH9U

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thromboxane A2 receptor (TBXA2R)	TT2O84V	TA2R_HUMAN	Modulator	[1]
Thromboxane-A synthase (TBXAS1)	TTKNWZ4	THAS_HUMAN	Modulator	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Angina pectoris

ICD Disease Classification

BA40

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Thromboxane-A synthase (TBXAS1)	DTT	TBXAS1	6.56E-01	0.02	0.08

Molecular Expression Atlas (MEA)

MEA Detail

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References

1	Pharmacokinetic and pharmacodynamic properties of FK070 (KDI-792), a novel thromboxane receptor antagonist/thromboxane synthetase inhibitor, after single and multiple oral administrations to healthy volunteers. J Pharm Pharmacol. 1996 Apr;48(4):380-5.