US9040663, 68

ID: ALA3667915

PubChem CID: 88287856

Max Phase: Preclinical

Molecular Formula: C49H71FN16O11S

Molecular Weight: 1111.27

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O

Standard InChI: InChI=1S/C49H71FN16O11S/c1-27(67)60-34(11-6-21-57-48(52)53)42(70)63-36-17-18-40(68)56-20-5-10-33(41(51)69)61-47(75)39(25-29-26-59-32-9-4-3-8-31(29)32)66-43(71)35(12-7-22-58-49(54)55)62-46(74)38(24-28-13-15-30(50)16-14-28)65-45(73)37(64-44(36)72)19-23-78(2,76)77/h3-4,8-9,13-16,26,33-39,59H,5-7,10-12,17-25H2,1-2H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t33-,34-,35-,36-,37-,38+,39-/m0/s1

Standard InChI Key: SHUMMQAOTPBZAQ-OFDRTADWSA-N

Molfile:

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M  END

Associated Targets(Human)

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

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

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: 1111.27	Molecular Weight (Monoisotopic): 1110.5193	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: ┄

US9040663, 68

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source