(S)-1-((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-(naphthalen-1-yl)propanoyl)pyrrolidine-2-carboxylic acid

ID: ALA4778604

PubChem CID: 162660992

Max Phase: Preclinical

Molecular Formula: C60H89N15O12

Molecular Weight: 1212.46

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](Cc1cccc2ccccc12)C(=O)N1CCC[C@H]1C(=O)O)C(C)C

Standard InChI: InChI=1S/C60H89N15O12/c1-6-7-19-40(61)56(83)73-25-12-21-46(73)54(81)69-42(28-34(2)3)51(78)68-43(30-38-31-64-33-66-38)52(79)71-45(32-76)53(80)67-41(20-11-24-65-60(62)63)50(77)72-49(35(4)5)58(85)74-26-13-22-47(74)55(82)70-44(57(84)75-27-14-23-48(75)59(86)87)29-37-17-10-16-36-15-8-9-18-39(36)37/h8-10,15-18,31,33-35,40-49,76H,6-7,11-14,19-30,32,61H2,1-5H3,(H,64,66)(H,67,80)(H,68,78)(H,69,81)(H,70,82)(H,71,79)(H,72,77)(H,86,87)(H4,62,63,65)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key: WJXARWOCMOVEEV-CUZNLEPHSA-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: 1212.46	Molecular Weight (Monoisotopic): 1211.6815	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