(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)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: ALA4779171

PubChem CID: 162662728

Max Phase: Preclinical

Molecular Formula: C55H85N15O12S

Molecular Weight: 1180.44

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[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/C55H85N15O12S/c1-31(2)25-37(64-49(76)41-16-10-21-68(41)51(78)35(56)19-24-83-5)46(73)63-38(27-34-28-59-30-61-34)47(74)66-40(29-71)48(75)62-36(15-9-20-60-55(57)58)45(72)67-44(32(3)4)53(80)69-22-11-17-42(69)50(77)65-39(26-33-13-7-6-8-14-33)52(79)70-23-12-18-43(70)54(81)82/h6-8,13-14,28,30-32,35-44,71H,9-12,15-27,29,56H2,1-5H3,(H,59,61)(H,62,75)(H,63,73)(H,64,76)(H,65,77)(H,66,74)(H,67,72)(H,81,82)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1

Standard InChI Key: LDGJSPLAKBPBAK-BLDAPKAQSA-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: 1180.44	Molecular Weight (Monoisotopic): 1179.6223	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