Details of the Drug

General Information of Drug (ID: DMZOCHT)

Drug Name

DuP 714

Synonyms

acetylphenylalanyl-prolyl-boroarginine; Dup-714; Dup 714; Ac-Phe-pro-boroarg-OH; AC-(D)PHE-PRO-BOROARG-OH; CHEMBL290376; 130982-43-3; L-Prolinamide, N-acetyl-D-phenylalanyl-N-(4-((aminoiminomethyl)amino)-1-boronobutyl)-, (S)-; [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid; dup714; AC1L3UBV; SCHEMBL4454615; GTPL8760; CHEBI:42142; DTXSID70156826; BDBM50288406; BDBM50451005; LS-186929; LS-187579

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
2

Molecular Weight

460.3

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C21H33BN6O5
IUPAC Name: [(1R)-1-[[(2S)-1-[(2R)-2-acetamido-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-(diaminomethylideneamino)butyl]boronic acid
Canonical SMILES: B([C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC2=CC=CC=C2)NC(=O)C)(O)O
InChI: InChI=1S/C21H33BN6O5/c1-14(29)26-16(13-15-7-3-2-4-8-15)20(31)28-12-6-9-17(28)19(30)27-18(22(32)33)10-5-11-25-21(23)24/h2-4,7-8,16-18,32-33H,5-6,9-13H2,1H3,(H,26,29)(H,27,30)(H4,23,24,25)/t16-,17+,18+/m1/s1
InChIKey: FXFYPTZERULUBS-SQNIBIBYSA-N

Cross-matching ID

PubChem CID: 122296
ChEBI ID: CHEBI:42142
CAS Number: 130982-43-3
TTD ID: D0Y5EX

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Coagulation factor IIa (F2)	TT6L509	THRB_HUMAN	Inhibitor	[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 800001867)
2	Anticoagulation: the present and future. Clin Appl Thromb Hemost. 2001 Jul;7(3):195-204.