(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15R)-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-phenylpropanoyl)pyrrolidine-2-carboxylic acid

ID: ALA4777893

PubChem CID: 162644227

Max Phase: Preclinical

Molecular Formula: C56H87N15O12

Molecular Weight: 1162.40

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](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI: InChI=1S/C56H87N15O12/c1-6-7-17-36(57)52(79)69-23-12-19-42(69)50(77)65-38(26-32(2)3)47(74)64-39(28-35-29-60-31-62-35)48(75)67-41(30-72)49(76)63-37(18-11-22-61-56(58)59)46(73)68-45(33(4)5)54(81)70-24-13-20-43(70)51(78)66-40(27-34-15-9-8-10-16-34)53(80)71-25-14-21-44(71)55(82)83/h8-10,15-16,29,31-33,36-45,72H,6-7,11-14,17-28,30,57H2,1-5H3,(H,60,62)(H,63,76)(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,73)(H,82,83)(H4,58,59,61)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45+/m0/s1

Standard InChI Key: VAYNJFRUHYTZOA-WOGFRFDGSA-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: 1162.40	Molecular Weight (Monoisotopic): 1161.6659	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