(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamido-3-(naphthalen-2-yl)propanamido)-6-(3-guanidinopropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide

ID: ALA4782808

PubChem CID: 162664942

Max Phase: Preclinical

Molecular Formula: C61H71N15O9

Molecular Weight: 1158.33

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](Cc1ccc2ccccc2c1)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](Cc2cnc[nH]2)NC1=O

Standard InChI: InChI=1S/C61H71N15O9/c1-35(77)70-48(27-36-19-21-38-11-2-4-13-40(38)25-36)56(81)76-52-31-53(78)66-23-9-8-17-46(54(62)79)71-58(83)50(29-42-32-68-45-16-7-6-15-44(42)45)74-55(80)47(18-10-24-67-61(63)64)72-57(82)49(28-37-20-22-39-12-3-5-14-41(39)26-37)73-59(84)51(75-60(52)85)30-43-33-65-34-69-43/h2-7,11-16,19-22,25-26,32-34,46-52,68H,8-10,17-18,23-24,27-31H2,1H3,(H2,62,79)(H,65,69)(H,66,78)(H,70,77)(H,71,83)(H,72,82)(H,73,84)(H,74,80)(H,75,85)(H,76,81)(H4,63,64,67)/t46-,47-,48-,49+,50-,51-,52-/m0/s1

Standard InChI Key: JOGWGDBRJYKVGI-PTFQGONHSA-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: 1158.33	Molecular Weight (Monoisotopic): 1157.5559	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]

(3S,6S,9R,12S,15S,23S)-12-((1H-imidazol-5-yl)methyl)-3-((1H-indol-3-yl)methyl)-15-((S)-2-acetamido-3-(naphthalen-2-yl)propanamido)-6-(3-guanidinopropyl)-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexaazacyclotricosane-23-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source