Details of the Drug

General Information of Drug (ID: DMKR3GD)

Drug Name

EP-42675

Synonyms

NAPAP analogs, Organon; Factor IIa/Factor X dual inhibitors (thrombosis), Endotis; Factor IIa/Factor X dual inhibitors (thrombosis), Organon; NAPAP-PS conjugate (thrombosis), Endotis; NAPAP-PS conjugate (thrombosis), Organon

Indication

Disease Entry	ICD 11	Status	REF
Thrombosis	DB61-GB90	Phase 1	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
4

Molecular Weight

2477.2

Topological Polar Surface Area

Not Available

Rotatable Bond Count

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Chemical Identifiers

Formula: C79H125N7Na8O56S7
Canonical SMILES: CC1=CC(=C(C(=C1S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)NCCOCCOCCOCCO[C@@H]2[C@H](O[C@@H]([C@@H]([C@H]2OC)OC)O[C@H]3[C@@H]([C@H]([C@@H](O[C@@H]3C(=O)O)O[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]5[C@@H]([C@H]([C@@H](O[C@H]5C(=O)O)O[C@@H]6[C@H](O[C@@H]([C@@H]([C@H]6OC)OS(=O)(=O)O)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)OC)OC)COS(=O)(=O)O)C(=O)N[C@H](CC7=CC=C(C=C7)C(=N)N)C(=O)N8CCCCC8)C)C)OC.[Na].[Na].[Na].[Na].[Na].[Na].[Na].[Na]
InChI: InChI=1S/C79H125N7O56S7.8Na/c1-39-33-46(115-4)40(2)41(3)69(39)143(95,96)85-44(71(89)84-45(72(90)86-24-14-13-15-25-86)34-42-18-20-43(21-19-42)70(80)81)35-51(88)82-22-16-17-50(87)83-23-26-124-27-28-125-29-30-126-31-32-127-52-47(36-128-144(97,98)99)132-76(64(120-9)55(52)116-5)136-59-57(118-7)66(122-11)78(139-62(59)73(91)92)135-54-49(38-130-146(103,104)105)133-79(68(142-149(112,113)114)61(54)140-147(106,107)108)137-60-58(119-8)65(121-10)77(138-63(60)74(93)94)134-53-48(37-129-145(100,101)102)131-75(123-12)67(56(53)117-6)141-148(109,110)111;;;;;;;;/h18-21,33,44-45,47-49,52-68,75-79,85H,13-17,22-32,34-38H2,1-12H3,(H3,80,81)(H,82,88)(H,83,87)(H,84,89)(H,91,92)(H,93,94)(H,97,98,99)(H,100,101,102)(H,103,104,105)(H,106,107,108)(H,109,110,111)(H,112,113,114);;;;;;;;/t44-,45+,47+,48+,49+,52+,53+,54+,55-,56-,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,75-,76+,77+,78+,79+;;;;;;;;/m0......../s1
InChIKey: QYMUZBCRFQFXJQ-KIDSDGJESA-N

Cross-matching ID

PubChem CID: 124220520
CAS Number: 343776-67-0
TTD ID: D0G6UQ

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	Modulator	[2]
Coagulation factor Xa (F10)	TTCIHJA	FA10_HUMAN	Modulator	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

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19	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2362).
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