Details of the Drug

General Information of Drug (ID: DMWT73D)

Drug Name

PMX-60056

Synonyms

PMX-150; PMX-60054; PMX-60065; PMX-60077; PMX-60079; PMX-60087; PMX-640; PMX-686; PMX-747; PMX-801; Heparin andlow molecular weight heparin (LMWH) reversing agents, PolyMedix

Indication

Disease Entry	ICD 11	Status	REF
Coagulation defect	3B10.0	Phase 2	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

1126.3

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C56H79N13O12
IUPAC Name: N-[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-[3-[[(2S)-6-amino-1-(3-carbamoyl-4-methoxyanilino)-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]carbamoyl]-4-methoxyanilino]-1-oxohexan-2-yl]-5-[[(2S)-2,6-diaminohexanoyl]amino]-2-methoxybenzamide
Canonical SMILES: COC1=C(C=C(C=C1)NC(=O)[C@H](CCCCN)N)C(=O)N[C@@H](CCCCN)C(=O)NC2=CC(=C(C=C2)OC)C(=O)N[C@@H](CCCCN)C(=O)NC3=CC(=C(C=C3)OC)C(=O)N[C@@H](CCCCN)C(=O)NC4=CC(=C(C=C4)OC)C(=O)N
InChI: InChI=1S/C56H79N13O12/c1-78-45-21-17-33(29-37(45)49(62)70)64-54(75)42(14-6-10-26-58)67-51(72)39-31-35(19-23-47(39)80-3)66-56(77)44(16-8-12-28-60)69-52(73)40-32-36(20-24-48(40)81-4)65-55(76)43(15-7-11-27-59)68-50(71)38-30-34(18-22-46(38)79-2)63-53(74)41(61)13-5-9-25-57/h17-24,29-32,41-44H,5-16,25-28,57-61H2,1-4H3,(H2,62,70)(H,63,74)(H,64,75)(H,65,76)(H,66,77)(H,67,72)(H,68,71)(H,69,73)/t41-,42-,43-,44-/m0/s1
InChIKey: PWFIFNGOPQUNIT-ITMZJIMRSA-N

Cross-matching ID

PubChem CID: 51349239
CAS Number: 872454-31-4
UNII: FSY46235ZO
DrugBank ID: DB12955
TTD ID: D08HXG

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Antithrombin-III (ATIII)	TT4QPUL	ANT3_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	ClinicalTrials.gov (NCT01312935) Reversal of Heparin in Patients Undergoing Percutaneous Coronary Intervention (PCI). U.S. National Institutes of Health.
2	Parenteral Anticoagulants: Antithrombotic Therapy and Prevention of Thrombosis, 9th ed: American College of Chest Physicians Evidence-Based Clinical Practice Guidelines. Correction in: Chest. 2013 August; 144(2): 721.