(S)-2-((3S,6S,9S)-3-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-9-benzyl-6-(hydroxymethyl)-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)-N1-((S)-1-((S)-2-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl)succinamide

ID: ALA2177246

PubChem CID: 71449967

Max Phase: Preclinical

Molecular Formula: C66H99N19O14S

Molecular Weight: 1414.70

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C66H99N19O14S/c1-37(2)27-45(58(92)77-43(19-12-23-73-66(70)71)57(91)78-44(55(69)89)29-39-15-8-6-9-16-39)80-63(97)52-21-14-25-85(52)65(99)49(28-38(3)4)82-60(94)48(32-53(68)87)76-54(88)34-74-56(90)46(30-40-17-10-7-11-18-40)79-61(95)50(35-86)83-59(93)47(31-41-33-72-36-75-41)81-62(96)51-20-13-24-84(51)64(98)42(67)22-26-100-5/h6-11,15-18,33,36-38,42-52,86H,12-14,19-32,34-35,67H2,1-5H3,(H2,68,87)(H2,69,89)(H,72,75)(H,74,90)(H,76,88)(H,77,92)(H,78,91)(H,79,95)(H,80,97)(H,81,96)(H,82,94)(H,83,93)(H4,70,71,73)/t42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,52-/m0/s1

Standard InChI Key: LPSBTBHQUIMYHR-RZGVDQIZSA-N

Molfile:

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M  END

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: 1414.70	Molecular Weight (Monoisotopic): 1413.7340	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. Nichols R, Bass C, Demers L, Larsen B, Li E, Blewett N, Converso-Baran K, Russell MW, Westfall MV.. (2012) Structure-activity studies of RFamide-related peptide-1 identify a functional receptor antagonist and novel cardiac myocyte signaling pathway involved in contractile performance., 55 (17): [PMID:22909119] [10.1021/jm300760m]

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source