(3R,6S,9S,12S,20S,27aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxooctacosahydro-1H-[1,4,7,10,13,18]hexaazacyclotricosa[13,12-a]indole-12-carboxamide

ID: ALA4787322

PubChem CID: 162667953

Max Phase: Preclinical

Molecular Formula: C57H77N13O9

Molecular Weight: 1088.32

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](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CC3CCCCC3N2C1=O

Standard InChI: InChI=1S/C57H77N13O9/c1-3-4-18-42(64-33(2)71)51(74)69-46-31-49(72)61-25-12-11-20-41(50(58)73)65-54(77)45(29-38-32-63-40-19-9-8-17-39(38)40)67-52(75)43(21-13-26-62-57(59)60)66-53(76)44(28-34-23-24-35-14-5-6-15-36(35)27-34)68-55(78)48-30-37-16-7-10-22-47(37)70(48)56(46)79/h5-6,8-9,14-15,17,19,23-24,27,32,37,41-48,63H,3-4,7,10-13,16,18,20-22,25-26,28-31H2,1-2H3,(H2,58,73)(H,61,72)(H,64,71)(H,65,77)(H,66,76)(H,67,75)(H,68,78)(H,69,74)(H4,59,60,62)/t37?,41-,42-,43-,44+,45-,46-,47?,48-/m0/s1

Standard InChI Key: NHBSWHPBPMPVCZ-NQUATQFZSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MC3R Tchem Melanocortin receptor 3 (5659 Activities)

Discover Target: MC3R

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

MC4R Tclin Melanocortin receptor 4 (10016 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: 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: 1088.32	Molecular Weight (Monoisotopic): 1087.5967	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. Martin C,Gimenez LE,Williams SY,Jing Y,Wu Y,Hollanders C,Van der Poorten O,Gonzalez S,Van Holsbeeck K,Previti S,Lamouroux A,Zhao S,Tourwé D,Stevens RC,Cone RD,Ballet S. (2021) Structure-Based Design of Melanocortin 4 Receptor Ligands Based on the SHU-9119-hMC4R Cocrystal Structure†., 64 (1.0): [PMID:33190475] [10.1021/acs.jmedchem.0c01620]

(3R,6S,9S,12S,20S,27aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxooctacosahydro-1H-[1,4,7,10,13,18]hexaazacyclotricosa[13,12-a]indole-12-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source