1,-(3,3'-((6S,9S,12S,15S,18S,21S,23aS,28aR)-6,18-dibenzyl-9-(hydroxymethyl)-5,8,11,14,17,20,23,28-octaoxo-15-phenethyloctacosahydrodipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22]octaazacyclotetracosine-12,21-diyl)bis(propane-3,1-diyl))diguanidine

ID: ALA4171666

PubChem CID: 145949639

Max Phase: Preclinical

Molecular Formula: C53H72N14O9

Molecular Weight: 1049.25

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCc2ccccc2)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)NC(=O)[C@H](CO)NC1=O

Standard InChI: InChI=1S/C53H72N14O9/c54-52(55)58-26-10-20-36-45(70)65-41(32-68)48(73)64-40(31-35-18-8-3-9-19-35)50(75)67-29-13-23-43(67)51(76)66-28-12-22-42(66)49(74)62-37(21-11-27-59-53(56)57)44(69)63-39(30-34-16-6-2-7-17-34)47(72)61-38(46(71)60-36)25-24-33-14-4-1-5-15-33/h1-9,14-19,36-43,68H,10-13,20-32H2,(H,60,71)(H,61,72)(H,62,74)(H,63,69)(H,64,73)(H,65,70)(H4,54,55,58)(H4,56,57,59)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1

Standard InChI Key: SIUSHIKWJMTCNI-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

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

Mc3r Melanocortin receptor 3 (1119 Activities)

Discover Target: Mc3r

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: 1049.25	Molecular Weight (Monoisotopic): 1048.5607	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. Fleming KA, Freeman KT, Ericson MD, Haskell-Luevano C.. (2018) Synergistic Multiresidue Substitutions of a Macrocyclic c[Pro-Arg-Phe-Phe-Asn-Ala-Phe-dPro] Agouti-Related Protein (AGRP) Scaffold Yield Potent and >600-Fold MC4R versus MC3R Selective Melanocortin Receptor Antagonists., 61 (17): [PMID:30035543] [10.1021/acs.jmedchem.8b00684]

1,-(3,3'-((6S,9S,12S,15S,18S,21S,23aS,28aR)-6,18-dibenzyl-9-(hydroxymethyl)-5,8,11,14,17,20,23,28-octaoxo-15-phenethyloctacosahydrodipyrrolo[1,2-a:1',2'-d][1,4,7,10,13,16,19,22]octaazacyclotetracosine-12,21-diyl)bis(propane-3,1-diyl))diguanidine

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source