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

ID: ALA4794121

PubChem CID: 162673650

Max Phase: Preclinical

Molecular Formula: C54H70ClN15O9

Molecular Weight: 1108.70

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]c3c(Cl)cccc23)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/C54H70ClN15O9/c1-3-4-15-39(64-30(2)71)48(74)70-44-26-45(72)60-20-8-7-16-38(47(56)73)65-51(77)42(24-34-27-62-46-36(34)13-9-14-37(46)55)68-49(75)40(17-10-21-61-54(57)58)66-50(76)41(23-31-18-19-32-11-5-6-12-33(32)22-31)67-52(78)43(69-53(44)79)25-35-28-59-29-63-35/h5-6,9,11-14,18-19,22,27-29,38-44,62H,3-4,7-8,10,15-17,20-21,23-26H2,1-2H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,77)(H,66,76)(H,67,78)(H,68,75)(H,69,79)(H,70,74)(H4,57,58,61)/t38-,39-,40-,41+,42-,43-,44-/m0/s1

Standard InChI Key: UCOANIAEMBZDQE-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

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: 1108.70	Molecular Weight (Monoisotopic): 1107.5169	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)-15-((S)-2-acetamidohexanamido)-3-((7-chloro-1H-indol-3-yl)methyl)-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