(6S,14S,17S,20S,23R,25aS,30aS)-17-((1H-indol-3-yl)methyl)-6-((S)-2-acetamidohexanamido)-23-benzyl-20-(3-guanidinopropyl)-5,8,16,19,22,25,30-heptaoxotriacontahydrodipyrrolo[2,1-l:2',1'-o][1,4,7,10,13,16,21]heptaazacyclohexacosine-14-carboxamide

ID: ALA3754655

PubChem CID: 101043841

Max Phase: Preclinical

Molecular Formula: C54H76N14O10

Molecular Weight: 1081.29

Molecule Type: Protein

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](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C1=O

Standard InChI: InChI=1S/C54H76N14O10/c1-3-4-18-38(61-32(2)69)47(72)66-42-30-45(70)58-24-11-10-20-37(46(55)71)62-50(75)41(29-34-31-60-36-19-9-8-17-35(34)36)64-48(73)39(21-12-25-59-54(56)57)63-49(74)40(28-33-15-6-5-7-16-33)65-51(76)43-22-13-26-67(43)53(78)44-23-14-27-68(44)52(42)77/h5-9,15-17,19,31,37-44,60H,3-4,10-14,18,20-30H2,1-2H3,(H2,55,71)(H,58,70)(H,61,69)(H,62,75)(H,63,74)(H,64,73)(H,65,76)(H,66,72)(H4,56,57,59)/t37-,38-,39-,40+,41-,42-,43-,44-/m0/s1

Standard InChI Key: IKLKELALFPRDEI-NFVVVWSGSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Protein	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: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1081.29	Molecular Weight (Monoisotopic): 1080.5869	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: ┄

(6S,14S,17S,20S,23R,25aS,30aS)-17-((1H-indol-3-yl)methyl)-6-((S)-2-acetamidohexanamido)-23-benzyl-20-(3-guanidinopropyl)-5,8,16,19,22,25,30-heptaoxotriacontahydrodipyrrolo[2,1-l:2',1'-o][1,4,7,10,13,16,21]heptaazacyclohexacosine-14-carboxamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source