(5R,8S,11R,14S,17S,20R)-5-[[(2S)-2-acetamidohexanoyl]amino]-11-benzyl-14-(3-guanidinopropyl)-8-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-21,21-dimethyl-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-20-carboxamide

ID: ALA5172938

PubChem CID: 168274393

Max Phase: Preclinical

Molecular Formula: C56H74N14O8S2

Molecular Weight: 1135.43

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CSCc2ccccc2CSC(C)(C)[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O

Standard InChI: InChI=1S/C56H74N14O8S2/c1-5-6-20-41(64-33(2)71)49(73)69-46-31-79-29-35-17-10-11-18-36(35)30-80-56(3,4)47(48(57)72)70-53(77)44(25-37-27-62-40-21-13-12-19-39(37)40)67-50(74)42(22-14-23-61-55(58)59)65-51(75)43(24-34-15-8-7-9-16-34)66-52(76)45(68-54(46)78)26-38-28-60-32-63-38/h7-13,15-19,21,27-28,32,41-47,62H,5-6,14,20,22-26,29-31H2,1-4H3,(H2,57,72)(H,60,63)(H,64,71)(H,65,75)(H,66,76)(H,67,74)(H,68,78)(H,69,73)(H,70,77)(H4,58,59,61)/t41-,42-,43+,44-,45-,46-,47+/m0/s1

Standard InChI Key: YRPCDHHSQYGEDU-SIXPOYHZSA-N

Molfile:

 
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M  END

Associated Targets(Human)

MC5R Tchem Melanocortin receptor 5 (4283 Activities)

Discover Target: MC5R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

MC1R Tclin Melanocortin receptor 1 (2696 Activities)

Discover Target: MC1R

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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:	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:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1135.43	Molecular Weight (Monoisotopic): 1134.5255	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. Tomassi S, Dimmito MP, Cai M, D'Aniello A, Del Bene A, Messere A, Liu Z, Zhu T, Hruby VJ, Stefanucci A, Cosconati S, Mollica A, Di Maro S.. (2022) CLIPSing Melanotan-II to Discover Multiple Functionally Selective hMCR Agonists., 65 (5.0): [PMID:35188390] [10.1021/acs.jmedchem.1c01848]

(5R,8S,11R,14S,17S,20R)-5-[[(2S)-2-acetamidohexanoyl]amino]-11-benzyl-14-(3-guanidinopropyl)-8-(1H-imidazol-4-ylmethyl)-17-(1H-indol-3-ylmethyl)-21,21-dimethyl-6,9,12,15,18-pentaoxo-3,22-dithia-7,10,13,16,19-pentazabicyclo[22.4.0]octacosa-1(28),24,26-triene-20-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source