Details of the Drug

General Information of Drug (ID: DMPC4EK)

Drug Name
EP-217609
Synonyms
Neutralizable NAPAP analog (thrombosis), Endotis; Neutralizable NAPAP analog (thrombosis), Organon; Fondaparinux analog + thrombin inhibitor (thrombosis), Endotis; Neutralizable Factor IIa/Factor X dual inhibitor (thrombosis), Endotis; Neutralizable Factor IIa/Factor X dual inhibitor (thrombosis), Organon
Indication
Disease Entry ICD 11 Status REF
Thrombosis DB61-GB90 Phase 2 [1]
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 5 Molecular Weight (mw) 2647.8
Topological Polar Surface Area (xlogp) -7.5
Rotatable Bond Count (rotbonds) 74
Hydrogen Bond Donor Count (hbonddonor) 18
Hydrogen Bond Acceptor Count (hbondacc) 62
Chemical Identifiers
Formula
C95H151N11O59S8
IUPAC Name
(2S,3S,4S,5R,6R)-3-[(2R,3R,4S,5R,6R)-5-[2-[2-[2-[2-[[(2S)-6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-2-[4-[[(3S)-4-[[(2R)-3-(4-carbamimidoylphenyl)-1-oxo-1-piperidin-1-ylpropan-2-yl]amino]-3-[(4-methoxy-2,3,6-trimethylphenyl)sulfonylamino]-4-oxobutanoyl]amino]butanoylamino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]-3,4-dimethoxy-6-(sulfooxymethyl)oxan-2-yl]oxy-6-[(2R,3R,4S,5R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3R,4S,5R,6S)-4,6-dimethoxy-5-sulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxan-3-yl]oxy-4,5-disulfooxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4,5-dimethoxyoxane-2-carboxylic acid
Canonical SMILES
CC1=CC(=C(C(=C1S(=O)(=O)N[C@@H](CC(=O)NCCCC(=O)N[C@@H](CCCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3)C(=O)NCCOCCOCCOCCO[C@@H]4[C@H](O[C@@H]([C@@H]([C@H]4OC)OC)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]6OS(=O)(=O)O)OS(=O)(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O[C@H]7C(=O)O)O[C@@H]8[C@H](O[C@@H]([C@@H]([C@H]8OC)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](CC9=CC=C(C=C9)C(=N)N)C(=O)N1CCCCC1)C)C)OC
InChI
InChI=1S/C95H151N11O59S8/c1-48-41-57(138-4)49(2)50(3)83(48)167(118,119)105-54(86(111)102-55(87(112)106-32-18-13-19-33-106)42-51-25-27-52(28-26-51)84(96)97)43-64(109)99-30-20-24-63(108)101-53(21-16-17-29-98-62(107)23-15-14-22-61-65-56(47-166-61)103-95(117)104-65)85(110)100-31-34-147-35-36-148-37-38-149-39-40-150-66-58(44-151-168(120,121)122)155-91(78(143-9)69(66)139-5)159-73-71(141-7)80(145-11)93(162-76(73)88(113)114)158-68-60(46-153-170(126,127)128)156-94(82(165-173(135,136)137)75(68)163-171(129,130)131)160-74-72(142-8)79(144-10)92(161-77(74)89(115)116)157-67-59(45-152-169(123,124)125)154-90(146-12)81(70(67)140-6)164-172(132,133)134/h25-28,41,53-56,58-61,65-82,90-94,105H,13-24,29-40,42-47H2,1-12H3,(H3,96,97)(H,98,107)(H,99,109)(H,100,110)(H,101,108)(H,102,111)(H,113,114)(H,115,116)(H2,103,104,117)(H,120,121,122)(H,123,124,125)(H,126,127,128)(H,129,130,131)(H,132,133,134)(H,135,136,137)/t53-,54-,55+,56-,58+,59+,60+,61-,65-,66+,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,80+,81+,82+,90-,91+,92+,93+,94+/m0/s1
InChIKey
QIBHGITUGYXJDF-UDLCEBFESA-N
Cross-matching ID
PubChem CID
11686894
CAS Number
894494-99-6
TTD ID
D0UK1L

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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