Endothelin-3

ID: ALA3885244

Chembl Id: CHEMBL3885244

PubChem CID: 134131005

Max Phase: Preclinical

Molecular Formula: C121H168N26O32S4

Molecular Weight: 2627.09

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]2CSSC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC2=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC

Standard InChI:  InChI=1S/C121H168N26O32S4/c1-11-63(7)97(117(174)139-89(121(178)179)50-71-54-126-77-30-20-19-29-75(71)77)145-118(175)98(64(8)12-2)144-112(169)88(53-95(156)157)136-105(162)81(45-61(3)4)131-109(166)86(51-72-55-125-60-127-72)134-113(170)90-57-181-180-56-76(124)101(158)146-99(65(9)148)120(177)142-91-58-182-183-59-92(115(172)143-96(62(5)6)116(173)137-84(49-70-35-39-74(151)40-36-70)107(164)132-82(108(165)141-90)46-67-25-15-13-16-26-67)140-104(161)80(41-42-93(152)153)130-102(159)78(31-21-23-43-122)129-110(167)87(52-94(154)155)135-103(160)79(32-22-24-44-123)128-106(163)83(48-69-33-37-73(150)38-34-69)138-119(176)100(66(10)149)147-111(168)85(133-114(91)171)47-68-27-17-14-18-28-68/h13-20,25-30,33-40,54-55,60-66,76,78-92,96-100,126,148-151H,11-12,21-24,31-32,41-53,56-59,122-124H2,1-10H3,(H,125,127)(H,128,163)(H,129,167)(H,130,159)(H,131,166)(H,132,164)(H,133,171)(H,134,170)(H,135,160)(H,136,162)(H,137,173)(H,138,176)(H,139,174)(H,140,161)(H,141,165)(H,142,177)(H,143,172)(H,144,169)(H,145,175)(H,146,158)(H,147,168)(H,152,153)(H,154,155)(H,156,157)(H,178,179)/t63-,64-,65+,66+,76-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,96-,97-,98-,99-,100-/m0/s1

Standard InChI Key:  KSFJHBPTVNWBAS-GQUGUGCWSA-N

Alternative Forms

1. Parent:

   

   ALA3885244

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 2627.09

Molecular Weight (Monoisotopic): 2625.1201

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References

1. Gunia-Krzyżak A, Żelaszczyk D, Rapacz A, Żesławska E, Waszkielewicz AM, Pańczyk K, Słoczyńska K, Pękala E, Nitek W, Filipek B, Marona H..  (2017)  Structure-anticonvulsant activity studies in the group of (E)-N-cinnamoyl aminoalkanols derivatives monosubstituted in phenyl ring with 4-Cl, 4-CH3 or 2-CH3.,  25  (2): [PMID:27876250] [10.1016/j.bmc.2016.11.014]

Source

Source(1):

• Scientific Literature