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]

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: CHEMBL290376
CAS Number: 130982-43-3
TTD ID: D0Y5EX

Drug-Molecule Activity Atlas (DMA)^NEW

Click to Jump to the Detailed DMA Information of This Drug

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]

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.