(S)-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)-2-((3S,6S,9S,12S)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-9-benzyl-6-(hydroxymethyl)-3,12-dimethyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)succinamide

ID: ALA2181032

PubChem CID: 71452062

Max Phase: Preclinical

Molecular Formula: C64H99N17O14S

Molecular Weight: 1362.67

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

Standard InChI: InChI=1S/C64H99N17O14S/c1-35(2)29-44(57(89)73-42(21-14-25-70-64(68)69)55(87)74-43(52(67)84)31-39-17-10-8-11-18-39)77-61(93)50-23-16-27-81(50)63(95)47(30-36(3)4)78-58(90)46(33-51(66)83)75-53(85)37(5)71-56(88)45(32-40-19-12-9-13-20-40)76-59(91)48(34-82)79-54(86)38(6)72-60(92)49-22-15-26-80(49)62(94)41(65)24-28-96-7/h8-13,17-20,35-38,41-50,82H,14-16,21-34,65H2,1-7H3,(H2,66,83)(H2,67,84)(H,71,88)(H,72,92)(H,73,89)(H,74,87)(H,75,85)(H,76,91)(H,77,93)(H,78,90)(H,79,86)(H4,68,69,70)/t37-,38-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1

Standard InChI Key: CTIGMIZTWNQBAM-SCZMFDBASA-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: 1362.67	Molecular Weight (Monoisotopic): 1361.7278	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