(S)-2-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-3-(4-(benzyloxy)phenyl)propanoic acid

ID: ALA4780010

PubChem CID: 162662912

Max Phase: Preclinical

Molecular Formula: C67H95N15O13

Molecular Weight: 1318.59

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C

Standard InChI: InChI=1S/C67H95N15O13/c1-6-7-21-47(68)64(91)81-30-15-23-54(81)62(89)76-49(32-40(2)3)58(85)75-51(35-45-36-71-39-73-45)60(87)79-53(37-83)61(88)74-48(22-14-29-72-67(69)70)57(84)80-56(41(4)5)65(92)82-31-16-24-55(82)63(90)77-50(33-42-17-10-8-11-18-42)59(86)78-52(66(93)94)34-43-25-27-46(28-26-43)95-38-44-19-12-9-13-20-44/h8-13,17-20,25-28,36,39-41,47-56,83H,6-7,14-16,21-24,29-35,37-38,68H2,1-5H3,(H,71,73)(H,74,88)(H,75,85)(H,76,89)(H,77,90)(H,78,86)(H,79,87)(H,80,84)(H,93,94)(H4,69,70,72)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1

Standard InChI Key: ZNKAQFFGYOHVEV-GXTUYBNASA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1318.59	Molecular Weight (Monoisotopic): 1317.7234	AlogP: ┄	#Rotatable Bonds: ┄
Polar Surface Area: ┄	Molecular Species: ┄	HBA: ┄	HBD: ┄
#RO5 Violations: ┄	HBA (Lipinski): ┄	HBD (Lipinski): ┄	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: ┄	CX Basic pKa: ┄	CX LogP: ┄	CX LogD: ┄
Aromatic Rings: ┄	Heavy Atoms: ┄	QED Weighted: ┄	Np Likeness Score: ┄

References

1. Trân K,Murza A,Sainsily X,Delile E,Couvineau P,Côté J,Coquerel D,Peloquin M,Auger-Messier M,Bouvier M,Lesur O,Sarret P,Marsault É. (2021) Structure-Activity Relationship and Bioactivity of Short Analogues of ELABELA as Agonists of the Apelin Receptor., 64 (1.0): [PMID:33350824] [10.1021/acs.jmedchem.0c01547]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source