c[Pro-Arg-Phe-Phe-Asn-Leu-Phe-DPro]

ID: ALA4087835

PubChem CID: 137642489

Max Phase: Preclinical

Molecular Formula: C53H70N12O9

Molecular Weight: 1019.22

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O

Standard InChI: InChI=1S/C53H70N12O9/c1-32(2)27-37-46(68)63-41(30-35-19-10-5-11-20-35)51(73)65-26-14-23-43(65)52(74)64-25-13-22-42(64)50(72)58-36(21-12-24-57-53(55)56)45(67)60-38(28-33-15-6-3-7-16-33)47(69)61-39(29-34-17-8-4-9-18-34)48(70)62-40(31-44(54)66)49(71)59-37/h3-11,15-20,32,36-43H,12-14,21-31H2,1-2H3,(H2,54,66)(H,58,72)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,68)(H4,55,56,57)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1

Standard InChI Key: FDCFMBVYAORRGJ-KXEQMSFWSA-N

Molfile:

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M  END

Associated Targets(non-human)

Mc5r Melanocortin receptor 5 (870 Activities)

Discover Target: Mc5r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc3r Melanocortin receptor 3 (1119 Activities)

Discover Target: Mc3r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc1r Melanocortin receptor 1 (1101 Activities)

Discover Target: Mc1r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mc4r Melanocortin receptor 4 (1205 Activities)

Discover Target: Mc4r

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1019.22	Molecular Weight (Monoisotopic): 1018.5389	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. Ericson MD, Freeman KT, Schnell SM, Fleming KA, Haskell-Luevano C.. (2017) Structure-Activity Relationship Studies on a Macrocyclic Agouti-Related Protein (AGRP) Scaffold Reveal Agouti Signaling Protein (ASP) Residue Substitutions Maintain Melanocortin-4 Receptor Antagonist Potency and Result in Inverse Agonist Pharmacology at the Melanocortin-5 Receptor., 60 (19): [PMID:28813605] [10.1021/acs.jmedchem.7b00856]

c[Pro-Arg-Phe-Phe-Asn-Leu-Phe-DPro]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source