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Substance Name: Deltibant [USAN:INN]
RN: 140661-97-8
UNII: 6151J4V7VX
InChIKey: JKUYFMHGTOPVMR-IFHAMIAUSA-N

Note

  • Bradykinin receptor antagonist.

Classification Codes

  • Antagonist (Bradykinin)
  • Bradykinin Receptor Antagonists

Molecular Formula

  • C128-H194-N40-O28-S2

Molecular Weight

  • 2805.3246
 
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Names and Synonyms

Name of Substance

  • Deltibant
  • Deltibant [USAN:INN]

Synonyms

  • D-Arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-S-(1-(6-(3-mercapto-2,5-dioxo-1-pyrrolidinyl)hexyl)-2,5-dioxo-3-pyrrolidinyl)-L-cysteinyl-L-phenylalanyl-L-seryl-D-phenylalanyl-L-leucyl-L-arginine (5-5')-sulfide with D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-L-cysteinyl-L-phenylalanyl-L-seryl-D-phenylalanyl-L-leucyl-L-arginine
  • D-Arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylgylcyl-L-phenylalanyl-L-cysteinyl-D-phenylalanyl-L-leucyl-L-arginine, 7,7'-bis(sulfide) with (2R,2'S)-N,N'-hexamethylenebis(2-mercaptosuccinimide)
  • Deltibant
  • L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-L-phenylalanyl-S-(1-(6-(3-mercapto-2,5-dioxo-1-pyrrolidinyl)hexyl)-2,5-dioxo-3-pyrrolidinyl)-L-cysteinyl-D-phenylalanyl-L-leucyl-L-arginine, (7-7')-sulfide with D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolylglycyl-L-phenylalanyl-L-cysteinyl-D-phenylalanyl-L-leucyl-(R-(R*,S*))-
  • UNII-6151J4V7VX

Systematic Name

  • L-Arginine, D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-S-(1-(6-(3-mercapto-2,5-dioxo-1-pyrrolidinyl)hexyl)-2,5-dioxo-3-pyrrolidinyl)-L-cysteinyl-L-phenylalanyl-L-seryl-D-phenylalanyl-L-leucyl-, (5-5')-sulfide with D-arginyl-L-arginyl-L-prolyl-trans-4-hydroxy-L-prolyl-L-cysteinyl-L-phenylalanyl-L-seryl-D-phenylalanyl-L-leucyl-L-arginine

Registry Numbers

CAS Registry Number

  • 140661-97-8

FDA UNII

  • 6151J4V7VX

System Generated Number

  • 0140661978

Structure Descriptors

InChI

1S/C128H194N40O28S2/c1-71(2)55-85(105(177)155-83(121(193)194)41-25-49-147-127(139)140)157-109(181)89(59-75-33-15-9-16-34-75)159-111(183)91(161-107(179)87(57-73-29-11-7-12-30-73)151-99(171)65-149-113(185)95-61-77(169)67-167(95)117(189)93-43-27-53-163(93)115(187)81(39-23-47-145-125(135)136)153-103(175)79(129)37-21-45-143-123(131)132)69-197-97-63-101(173)165(119(97)191)51-19-5-6-20-52-166-102(174)64-98(120(166)192)198-70-92(112(184)160-90(60-76-35-17-10-18-36-76)110(182)158-86(56-72(3)4)106(178)156-84(122(195)196)42-26-50-148-128(141)142)162-108(180)88(58-74-31-13-8-14-32-74)152-100(172)66-150-114(186)96-62-78(170)68-168(96)118(190)94-44-28-54-164(94)116(188)82(40-24-48-146-126(137)138)154-104(176)80(130)38-22-46-144-124(133)134/h7-18,29-36,71-72,77-98,169-170H,5-6,19-28,37-70,129-130H2,1-4H3,(H,149,185)(H,150,186)(H,151,171)(H,152,172)(H,153,175)(H,154,176)(H,155,177)(H,156,178)(H,157,181)(H,158,182)(H,159,183)(H,160,184)(H,161,179)(H,162,180)(H,193,194)(H,195,196)(H4,131,132,143)(H4,133,134,144)(H4,135,136,145)(H4,137,138,146)(H4,139,140,147)(H4,141,142,148)/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97?,98?/m1/s1

InChIKey

JKUYFMHGTOPVMR-IFHAMIAUSA-N

Smiles

CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CSC2CC(=O)N(CCCCCCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccccc4)NC(=O)CNC(=O)[C@@H]5C[C@@H](O)CN5C(=O)[C@@H]6CCCN6C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@H](Cc7ccccc7)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C3=O)C2=O)NC(=O)[C@H](Cc8ccccc8)NC(=O)CNC(=O)[C@@H]9C[C@@H](O)CN9C(=O)[C@@H]%10CCCN%10C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O