(S)-2-((3S,6S,9S,12S)-3-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-6-(hydroxymethyl)-9,12-dimethyl-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: ALA2177245

PubChem CID: 71458981

Max Phase: Preclinical

Molecular Formula: C61H97N19O14S

Molecular Weight: 1352.63

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](C)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/C61H97N19O14S/c1-32(2)24-41(53(87)72-39(16-11-20-68-61(65)66)52(86)73-40(49(64)83)26-36-14-9-8-10-15-36)75-58(92)47-18-13-22-80(47)60(94)44(25-33(3)4)77-55(89)43(28-48(63)82)74-51(85)35(6)70-50(84)34(5)71-56(90)45(30-81)78-54(88)42(27-37-29-67-31-69-37)76-57(91)46-17-12-21-79(46)59(93)38(62)19-23-95-7/h8-10,14-15,29,31-35,38-47,81H,11-13,16-28,30,62H2,1-7H3,(H2,63,82)(H2,64,83)(H,67,69)(H,70,84)(H,71,90)(H,72,87)(H,73,86)(H,74,85)(H,75,92)(H,76,91)(H,77,89)(H,78,88)(H4,65,66,68)/t34-,35-,38-,39-,40-,41-,42-,43-,44-,45-,46-,47-/m0/s1

Standard InChI Key: MZARSKSGDTUUDQ-TZBIPIOFSA-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: 1352.63	Molecular Weight (Monoisotopic): 1351.7183	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