Details
| Stereochemistry | ABSOLUTE |
| Molecular Formula | C128H194N40O28S2.6ClH |
| Molecular Weight | 3024.057 |
| Optical Activity | UNSPECIFIED |
| Defined Stereocenters | 22 / 22 |
| E/Z Centers | 0 |
| Charge | 0 |
SHOW SMILES / InChI
SMILES
Cl.Cl.Cl.Cl.Cl.Cl.CC(C)C[C@H](NC(=O)[C@@H](CC1=CC=CC=C1)NC(=O)[C@H](CS[C@@H]2CC(=O)N(CCCCCCN3C(=O)C[C@H](SC[C@H](NC(=O)[C@H](CC4=CC=CC=C4)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](CC7=CC=CC=C7)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](CC8=CC=CC=C8)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
InChI
InChIKey=JPBOGNOGVSALOP-RQHBFRSESA-N
InChI=1S/C128H194N40O28S2.6ClH/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);6*1H/t77-,78-,79-,80-,81+,82+,83+,84+,85+,86+,87+,88+,89-,90-,91+,92+,93+,94+,95+,96+,97-,98+;;;;;;/m1....../s1
| Molecular Formula | C128H194N40O28S2 |
| Molecular Weight | 2805.291 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ABSOLUTE |
| Additional Stereochemistry | No |
| Defined Stereocenters | 22 / 22 |
| E/Z Centers | 7 |
| Optical Activity | UNSPECIFIED |
| Molecular Formula | ClH |
| Molecular Weight | 36.461 |
| Charge | 0 |
| Count |
|
| Stereochemistry | ACHIRAL |
| Additional Stereochemistry | No |
| Defined Stereocenters | 0 / 0 |
| E/Z Centers | 0 |
| Optical Activity | NONE |
Deltibant is the bradykinin receptor antagonist. It was found to be a potent and selective inhibitor of the depressor response to bradykinin in the anaesthetized rat and rabbit. Deltibant affords significant protection against traumatic shock where bradykinin plays an important role in tissue injury. Such protection may be achieved through inhibition of neutrophil-endothelial interaction and protection of vascular endothelial function. Deltibant may have some effect on survival in patients with systemic inflammatory response syndrome and gram-negative sepsis. Kinin-kallikrein system could be involved in cerebral edema - treatment with deltibant appeared to alter the natural history of traumatic brain contusions by preventing the 2 degrees brain swelling. In addition, deltibant obviated the need for surgery in the majority of treated patients. Deltibant could act on the cerebral vasculature to limit dys-autoregulation and brain swelling or on the blood brain barrier to reduce cerebral edema. Deltibant has been in phase II clinical trials for the treatment of pain, immune-inflammatory diseases and stroke. However, this research has been discontinued.
Approval Year
| Substance Class |
Chemical
Created
by
admin
on
Edited
Fri Dec 15 15:30:50 GMT 2023
by
admin
on
Fri Dec 15 15:30:50 GMT 2023
|
| Record UNII |
9LM71M5FYS
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| Record Status |
Validated (UNII)
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| Record Version |
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-
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| Code System | Code | Type | Description | ||
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9LM71M5FYS
Created by
admin on Fri Dec 15 15:30:50 GMT 2023 , Edited by admin on Fri Dec 15 15:30:50 GMT 2023
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PRIMARY | |||
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157967-60-7
Created by
admin on Fri Dec 15 15:30:50 GMT 2023 , Edited by admin on Fri Dec 15 15:30:50 GMT 2023
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PRIMARY | |||
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205933-12-6
Created by
admin on Fri Dec 15 15:30:50 GMT 2023 , Edited by admin on Fri Dec 15 15:30:50 GMT 2023
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NON-SPECIFIC STEREOCHEMISTRY | |||
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119025809
Created by
admin on Fri Dec 15 15:30:50 GMT 2023 , Edited by admin on Fri Dec 15 15:30:50 GMT 2023
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PRIMARY |
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PARENT -> SALT/SOLVATE |
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ACTIVE MOIETY |