Details of the Drug

General Information of Drug (ID: DMIXUMZ)

Drug Name

DX-9065a

Synonyms

dx-9065a; QXQVEPEVI2; UNII-QXQVEPEVI2; 155204-81-2; 2-(4-((1-Acetimidoyl-3-pyrrolidinyl)oxy)phenyl)-3-(7-amidino-2-naphthyl)propanoic acid hydrocloride pentahydrate; DX 9065a; (S-(R*,R*))-7-(Aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-2-naphthalenepropanoic acid monohydrochloride, pentahydrate; 2-Naphthalenepropanoic acid, 7-(aminoiminomethyl)-alpha-(4-((1-(1-iminoethyl)-3-pyrrolidinyl)oxy)phenyl)-, monohydrochloride, pentahydrate, (S-(R*,R*))-; AC1L3U17; X-9065a; C26H28N4O3.5H2O.HCl

Indication

Disease Entry	ICD 11	Status	REF
Angina pectoris	BA40	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

571.1

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

8

Hydrogen Bond Donor Count

10

Hydrogen Bond Acceptor Count

10

Chemical Identifiers

Formula: C26H39ClN4O8
IUPAC Name: (2S)-3-(7-carbamimidoylnaphthalen-2-yl)-2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]propanoic acid;pentahydrate;hydrochloride
Canonical SMILES: CC(=N)N1CC[C@@H](C1)OC2=CC=C(C=C2)[C@H](CC3=CC4=C(C=C3)C=CC(=C4)C(=N)N)C(=O)O.O.O.O.O.O.Cl
InChI: InChI=1S/C26H28N4O3.ClH.5H2O/c1-16(27)30-11-10-23(15-30)33-22-8-6-19(7-9-22)24(26(31)32)13-17-2-3-18-4-5-20(25(28)29)14-21(18)12-17;;;;;;/h2-9,12,14,23-24,27H,10-11,13,15H2,1H3,(H3,28,29)(H,31,32);1H;5*1H2/t23-,24-;;;;;;/m0....../s1
InChIKey: LJCBAPRMNYSDOP-LVCYMWGESA-N

Cross-matching ID

PubChem CID: 122128
CAS Number: 155204-81-2
TTD ID: D0JH6W

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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
Coagulation factor Xa (F10)	DTT	F10	4.84E-02	-0.28	-0.9

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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 800004028)
2	DX-9065a inhibition of factor Xa and the prothrombinase complex: mechanism of inhibition and comparison with therapeutic heparins. Thromb Haemost. 2003 Jan;89(1):112-21.