(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-6,12-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: ALA2181033

PubChem CID: 71459254

Max Phase: Preclinical

Molecular Formula: C67H101N19O13S

Molecular Weight: 1412.73

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](C)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/C67H101N19O13S/c1-37(2)29-47(61(94)78-45(21-14-25-74-67(71)72)58(91)79-46(55(70)88)31-41-17-10-8-11-18-41)82-64(97)53-23-16-27-86(53)66(99)51(30-38(3)4)84-62(95)50(34-54(69)87)81-57(90)40(6)76-59(92)48(32-42-19-12-9-13-20-42)80-56(89)39(5)77-60(93)49(33-43-35-73-36-75-43)83-63(96)52-22-15-26-85(52)65(98)44(68)24-28-100-7/h8-13,17-20,35-40,44-53H,14-16,21-34,68H2,1-7H3,(H2,69,87)(H2,70,88)(H,73,75)(H,76,92)(H,77,93)(H,78,94)(H,79,91)(H,80,89)(H,81,90)(H,82,97)(H,83,96)(H,84,95)(H4,71,72,74)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key: IJWZLHINLYGIMA-JGOUKWIESA-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: 1412.73	Molecular Weight (Monoisotopic): 1411.7547	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