(3R,6S,9S,12S,20S,25aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-l][1,4,7,10,13,18]hexaazacyclotricosine-12-carboxamide

ID: ALA4792986

PubChem CID: 101176453

Max Phase: Preclinical

Molecular Formula: C53H71N13O9

Molecular Weight: 1034.23

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]2CCCN2C1=O

Standard InChI: InChI=1S/C53H71N13O9/c1-3-4-16-39(60-31(2)67)47(70)65-43-29-45(68)57-23-10-9-18-38(46(54)69)61-50(73)42(28-35-30-59-37-17-8-7-15-36(35)37)63-48(71)40(19-11-24-58-53(55)56)62-49(72)41(64-51(74)44-20-12-25-66(44)52(43)75)27-32-21-22-33-13-5-6-14-34(33)26-32/h5-8,13-15,17,21-22,26,30,38-44,59H,3-4,9-12,16,18-20,23-25,27-29H2,1-2H3,(H2,54,69)(H,57,68)(H,60,67)(H,61,73)(H,62,72)(H,63,71)(H,64,74)(H,65,70)(H4,55,56,58)/t38-,39-,40-,41+,42-,43-,44-/m0/s1

Standard InChI Key: JNEKRCCXHUFBPL-GLEMDPEOSA-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

MC5R Tchem Melanocortin receptor 5 (4283 Activities)

Discover Target: MC5R

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: 1034.23	Molecular Weight (Monoisotopic): 1033.5498	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]
2. Van der Poorten O, Knuhtsen A, Sejer Pedersen D, Ballet S, Tourwé D.. (2016) Side Chain Cyclized Aromatic Amino Acids: Great Tools as Local Constraints in Peptide and Peptidomimetic Design., 59 (24): [PMID:27690430] [10.1021/acs.jmedchem.6b01029]

(3R,6S,9S,12S,20S,25aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxotetracosahydro-1H-pyrrolo[2,1-l][1,4,7,10,13,18]hexaazacyclotricosine-12-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source