(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-(4-benzoylphenyl)propanoic acid

ID: ALA4779853

PubChem CID: 162662412

Max Phase: Preclinical

Molecular Formula: C58H84N14O12

Molecular Weight: 1169.40

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](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)O)C(C)C

Standard InChI: InChI=1S/C58H84N14O12/c1-6-7-16-39(59)55(81)71-25-12-18-45(71)53(79)67-41(27-33(2)3)50(76)66-42(29-38-30-62-32-64-38)51(77)69-44(31-73)52(78)65-40(17-11-24-63-58(60)61)49(75)70-47(34(4)5)56(82)72-26-13-19-46(72)54(80)68-43(57(83)84)28-35-20-22-37(23-21-35)48(74)36-14-9-8-10-15-36/h8-10,14-15,20-23,30,32-34,39-47,73H,6-7,11-13,16-19,24-29,31,59H2,1-5H3,(H,62,64)(H,65,78)(H,66,76)(H,67,79)(H,68,80)(H,69,77)(H,70,75)(H,83,84)(H4,60,61,63)/t39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key: PENHSEMWUAVJPD-CSYZDTNESA-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: 1169.40	Molecular Weight (Monoisotopic): 1168.6393	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]

(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-(4-benzoylphenyl)propanoic acid

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source