(S)-2-((3S,6S,9S,12S)-3-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-9-benzyl-6-(hydroxymethyl)-12-methyl-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)-1-oxopropan-2-ylamino)-4-methyl-1-oxopentan-2-ylcarbamoyl)pyrrolidin-1-yl)-4-methyl-1-oxopentan-2-yl)succinamide

ID: ALA2181027

PubChem CID: 71450235

Max Phase: Preclinical

Molecular Formula: C64H94N16O14S

Molecular Weight: 1343.62

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)N[C@@H](C)C(=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](C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C64H94N16O14S/c1-35(2)26-44(56(86)70-37(5)54(84)72-43(53(67)83)28-39-16-10-8-11-17-39)75-62(92)51-21-15-24-80(51)64(94)48(27-36(3)4)77-59(89)47(31-52(66)82)73-55(85)38(6)71-57(87)45(29-40-18-12-9-13-19-40)74-60(90)49(33-81)78-58(88)46(30-41-32-68-34-69-41)76-61(91)50-20-14-23-79(50)63(93)42(65)22-25-95-7/h8-13,16-19,32,34-38,42-51,81H,14-15,20-31,33,65H2,1-7H3,(H2,66,82)(H2,67,83)(H,68,69)(H,70,86)(H,71,87)(H,72,84)(H,73,85)(H,74,90)(H,75,92)(H,76,91)(H,77,89)(H,78,88)/t37-,38-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key: WDFPGCTWZZHLSF-BDTMIGBKSA-N

Molfile:

     RDKit          2D

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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: 1343.62	Molecular Weight (Monoisotopic): 1342.6856	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