(3R,6S,9S,12S,20S,24S,25aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxo-24-phenyltetracosahydro-1H-pyrrolo[2,1-l][1,4,7,10,13,18]hexaazacyclotricosine-12-carboxamide

ID: ALA4784635

PubChem CID: 162665567

Max Phase: Preclinical

Molecular Formula: C59H75N13O9

Molecular Weight: 1110.33

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]2C[C@@H](c3ccccc3)CN2C1=O

Standard InChI: InChI=1S/C59H75N13O9/c1-3-4-20-45(66-35(2)73)53(76)71-49-32-51(74)63-26-13-12-22-44(52(60)75)67-56(79)48(30-40-33-65-43-21-11-10-19-42(40)43)69-54(77)46(23-14-27-64-59(61)62)68-55(78)47(29-36-24-25-38-17-8-9-18-39(38)28-36)70-57(80)50-31-41(34-72(50)58(49)81)37-15-6-5-7-16-37/h5-11,15-19,21,24-25,28,33,41,44-50,65H,3-4,12-14,20,22-23,26-27,29-32,34H2,1-2H3,(H2,60,75)(H,63,74)(H,66,73)(H,67,79)(H,68,78)(H,69,77)(H,70,80)(H,71,76)(H4,61,62,64)/t41-,44+,45+,46+,47-,48+,49+,50+/m1/s1

Standard InChI Key: YVHWYCKBKQBQLH-PTUWZUOOSA-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: 1110.33	Molecular Weight (Monoisotopic): 1109.5811	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,24S,25aS)-9-((1H-indol-3-yl)methyl)-20-((S)-2-acetamidohexanamido)-6-(3-guanidinopropyl)-3-(naphthalen-2-ylmethyl)-1,4,7,10,18,21-hexaoxo-24-phenyltetracosahydro-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