(S)-2-((S)-2-((S)-1-((S)-2-((S)-2-((S)-3-(1H-indol-3-yl)-2-(2-(thiophen-2-yl)acetamido)propanamido)-3-(biphenyl-4-yl)propanamido)-5-guanidinopentanoyl)pyrrolidine-2-carboxamido)-5-guanidinopentanamido)succinamide

ID: ALA4094091

Chembl Id: CHEMBL4094091

PubChem CID: 137653059

Max Phase: Preclinical

Molecular Formula: C53H67N15O8S

Molecular Weight: 1074.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)Cc1cccs1)C(=O)N[C@@H](CC(N)=O)C(N)=O

Standard InChI:  InChI=1S/C53H67N15O8S/c54-44(69)29-40(46(55)71)66-47(72)38(15-6-22-60-52(56)57)64-50(75)43-17-8-24-68(43)51(76)39(16-7-23-61-53(58)59)65-48(73)41(26-31-18-20-33(21-19-31)32-10-2-1-3-11-32)67-49(74)42(63-45(70)28-35-12-9-25-77-35)27-34-30-62-37-14-5-4-13-36(34)37/h1-5,9-14,18-21,25,30,38-43,62H,6-8,15-17,22-24,26-29H2,(H2,54,69)(H2,55,71)(H,63,70)(H,64,75)(H,65,73)(H,66,72)(H,67,74)(H4,56,57,60)(H4,58,59,61)/t38-,39-,40-,41-,42-,43-/m0/s1

Standard InChI Key:  IZRXSAXIWPSCOC-KHVQSSSXSA-N

Alternative Forms

1. Parent:

   

   ALA4094091

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1074.28

Molecular Weight (Monoisotopic): 1073.5018

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References

1. Takayama K, Mori K, Tanaka A, Nomura E, Sohma Y, Mori M, Taguchi A, Taniguchi A, Sakane T, Yamamoto A, Minamino N, Miyazato M, Kangawa K, Hayashi Y..  (2017)  Discovery of a Human Neuromedin U Receptor 1-Selective Hexapeptide Agonist with Enhanced Serum Stability.,  60  (12): [PMID:28548497] [10.1021/acs.jmedchem.7b00694]

2. Takayama K,Mori K,Asari T,Sohma Y,Nomura E,Sasaki Y,Taguchi A,Taniguchi A,Miyazato M,Minamino N,Kangawa K,Hayashi Y.  (2020)  Design and synthesis of peptidic partial agonists of human neuromedin U receptor 1 with enhanced serum stability.,  30  (18): [PMID:32721452] [10.1016/j.bmcl.2020.127436]

Source

Source(1):

• Scientific Literature