(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-((S)-2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-3-phenylpropanamido)propanamido)succinamide

ID: ALA2181301

PubChem CID: 71461062

Max Phase: Preclinical

Molecular Formula: C51H78N14O11

Molecular Weight: 1063.27

Molecule Type: Protein

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C51H78N14O11/c1-28(2)22-36(47(73)59-34(18-12-20-57-51(55)56)45(71)60-35(42(54)68)24-31-14-8-6-9-15-31)63-49(75)40-19-13-21-65(40)50(76)39(23-29(3)4)64-48(74)38(26-41(53)67)61-43(69)30(5)58-46(72)37(62-44(70)33(52)27-66)25-32-16-10-7-11-17-32/h6-11,14-17,28-30,33-40,66H,12-13,18-27,52H2,1-5H3,(H2,53,67)(H2,54,68)(H,58,72)(H,59,73)(H,60,71)(H,61,69)(H,62,70)(H,63,75)(H,64,74)(H4,55,56,57)/t30-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1

Standard InChI Key: XSQPTZBZDXKPKC-KYHHBYFOSA-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: 1063.27	Molecular Weight (Monoisotopic): 1062.5974	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]

(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-((S)-2-((S)-2-((S)-2-amino-3-hydroxypropanamido)-3-phenylpropanamido)propanamido)succinamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Biocomponents

Calculated Properties

References

Source