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

ID: ALA4784053

PubChem CID: 162665450

Max Phase: Preclinical

Molecular Formula: C60H75N15O9

Molecular Weight: 1150.36

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](Cc2cccc(-c3ccc4ccccc4c3)c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O

Standard InChI: InChI=1S/C60H75N15O9/c1-3-4-18-46(69-35(2)76)54(79)75-51-31-52(77)65-24-10-9-20-45(53(61)78)70-57(82)49(29-41-32-67-44-19-8-7-17-43(41)44)73-55(80)47(21-12-25-66-60(62)63)71-56(81)48(72-58(83)50(74-59(51)84)30-42-33-64-34-68-42)27-36-13-11-16-38(26-36)40-23-22-37-14-5-6-15-39(37)28-40/h5-8,11,13-17,19,22-23,26,28,32-34,45-51,67H,3-4,9-10,12,18,20-21,24-25,27,29-31H2,1-2H3,(H2,61,78)(H,64,68)(H,65,77)(H,69,76)(H,70,82)(H,71,81)(H,72,83)(H,73,80)(H,74,84)(H,75,79)(H4,62,63,66)/t45-,46-,47-,48+,49-,50-,51-/m0/s1

Standard InChI Key: AUTMNYLYUILQAZ-YJLRWSCOSA-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: 1150.36	Molecular Weight (Monoisotopic): 1149.5872	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-acetamidohexanamido)-6-(3-guanidinopropyl)-9-(3-(naphthalen-2-yl)benzyl)-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