(S)-2-((3S,6S,9S,12S)-3-((1H-imidazol-5-yl)methyl)-9-benzyl-6-(hydroxymethyl)-12-methyl-1,4,7,10-tetraoxo-1-((S)-pyrrolidin-2-yl)-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: ALA2181029

PubChem CID: 71453882

Max Phase: Preclinical

Molecular Formula: C62H92N18O13

Molecular Weight: 1297.53

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](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O

Standard InChI: InChI=1S/C62H92N18O13/c1-34(2)25-43(56(88)72-41(20-13-23-69-62(65)66)54(86)73-42(51(64)83)27-37-15-8-6-9-16-37)77-60(92)49-21-14-24-80(49)61(93)47(26-35(3)4)78-58(90)46(30-50(63)82)74-52(84)36(5)71-55(87)44(28-38-17-10-7-11-18-38)75-59(91)48(32-81)79-57(89)45(29-39-31-67-33-70-39)76-53(85)40-19-12-22-68-40/h6-11,15-18,31,33-36,40-49,68,81H,12-14,19-30,32H2,1-5H3,(H2,63,82)(H2,64,83)(H,67,70)(H,71,87)(H,72,88)(H,73,86)(H,74,84)(H,75,91)(H,76,85)(H,77,92)(H,78,90)(H,79,89)(H4,65,66,69)/t36-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1

Standard InChI Key: LSLQMTGIGYYJSU-YOGMKKMZSA-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: 1297.53	Molecular Weight (Monoisotopic): 1296.7091	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