N1-((2S,5S)-5-((S)-1-((S)-1-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)-1-(4-hydroxyphenyl)-10-imino-3,12,19-trioxo-4,9,11,13,18-pentaazahenicosan-2-yl)-N8-((6S,9S,12S,15S)-1-amino-6-((S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-ylcarbamoyl)-12-(3-guanidinopropyl)-16-(4-hydroxyphenyl)-1-imino-9-isobutyl-8,11,14-trioxo-2,7,10,13-tetraazahexadecan-15-yl)octanediamide

ID: ALA3787713

Chembl Id: CHEMBL3787713

PubChem CID: 127030359

Max Phase: Preclinical

Molecular Formula: C88H136N26O18

Molecular Weight: 1846.22

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O

Standard InChI:  InChI=1S/C88H136N26O18/c1-6-71(119)98-39-11-12-40-103-88(132)114-87(97)102-44-16-20-64(79(127)113-68(46-52(4)5)81(129)107-62(18-14-42-100-85(93)94)77(125)111-66(75(90)123)48-54-25-33-58(116)34-26-54)109-83(131)70(50-56-29-37-60(118)38-30-56)105-73(121)22-10-8-7-9-21-72(120)104-69(49-55-27-35-59(117)36-28-55)82(130)108-63(19-15-43-101-86(95)96)78(126)112-67(45-51(2)3)80(128)106-61(17-13-41-99-84(91)92)76(124)110-65(74(89)122)47-53-23-31-57(115)32-24-53/h23-38,51-52,61-70,115-118H,6-22,39-50H2,1-5H3,(H2,89,122)(H2,90,123)(H,98,119)(H,104,120)(H,105,121)(H,106,128)(H,107,129)(H,108,130)(H,109,131)(H,110,124)(H,111,125)(H,112,126)(H,113,127)(H4,91,92,99)(H4,93,94,100)(H4,95,96,101)(H4,97,102,103,114,132)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1

Standard InChI Key:  WVXNDHVRQPRDRL-RQJUBWCJSA-N

Alternative Forms

1. Alternative Forms:

   

   ALA3787713

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2. Parent:

   

   ALA3787713

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3. 

   ALA3787713

   ---

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: 1846.22

Molecular Weight (Monoisotopic): 1845.0526

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CX Acidic pKa: ┄

CX Basic pKa: ┄

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Np Likeness Score: ┄

References

1. Kuhn KK, Ertl T, Dukorn S, Keller M, Bernhardt G, Reiser O, Buschauer A..  (2016)  High Affinity Agonists of the Neuropeptide Y (NPY) Y4 Receptor Derived from the C-Terminal Pentapeptide of Human Pancreatic Polypeptide (hPP): Synthesis, Stereochemical Discrimination, and Radiolabeling.,  59  (13): [PMID:27223253] [10.1021/acs.jmedchem.6b00309]

Source

Source(1):

• Scientific Literature