(6S,9S,12S,15R,18S,21S)-18-((1H-imidazol-5-yl)methyl)-9-((1H-indol-3-yl)methyl)-21-((S)-2-acetamidohexanamido)-12-(3-guanidinopropyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octaazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

ID: ALA4794168

PubChem CID: 162673931

Max Phase: Preclinical

Molecular Formula: C55H71N17O8

Molecular Weight: 1098.28

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]1Cc2cn(nn2)CCCC[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/C55H71N17O8/c1-3-4-15-42(63-32(2)73)49(75)68-47-27-38-30-72(71-70-38)22-10-9-17-41(48(56)74)64-52(78)45(25-36-28-61-40-16-8-7-14-39(36)40)67-50(76)43(18-11-21-60-55(57)58)65-51(77)44(24-33-19-20-34-12-5-6-13-35(34)23-33)66-53(79)46(69-54(47)80)26-37-29-59-31-62-37/h5-8,12-14,16,19-20,23,28-31,41-47,61H,3-4,9-11,15,17-18,21-22,24-27H2,1-2H3,(H2,56,74)(H,59,62)(H,63,73)(H,64,78)(H,65,77)(H,66,79)(H,67,76)(H,68,75)(H,69,80)(H4,57,58,60)/t41-,42-,43-,44+,45-,46-,47-/m0/s1

Standard InChI Key: GJFLVESIDOAAJH-MREPYCEBSA-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: 1098.28	Molecular Weight (Monoisotopic): 1097.5672	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]

(6S,9S,12S,15R,18S,21S)-18-((1H-imidazol-5-yl)methyl)-9-((1H-indol-3-yl)methyl)-21-((S)-2-acetamidohexanamido)-12-(3-guanidinopropyl)-15-(naphthalen-2-ylmethyl)-8,11,14,17,20-pentaoxo-1,7,10,13,16,19,24,25-octaazabicyclo[21.2.1]hexacosa-23(26),24-diene-6-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source