(S)-1-((3S,6S,9S,12S,15S,18S)-3-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-amino-4-(methylthio)butanoyl)pyrrolidin-2-yl)-9-benzyl-6-(hydroxymethyl)-18-isobutyl-12,15-dimethyl-1,4,7,10,13,16-hexaoxo-2,5,8,11,14,17-hexaazanonadecane)-N-((S)-1-((S)-1-((S)-1-amino-1-oxo-3-phenylpropan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-4-methyl-1-oxopentan-2-yl)pyrrolidine-2-carboxamide

ID: ALA2177247

PubChem CID: 71455337

Max Phase: Preclinical

Molecular Formula: C66H100N18O13S

Molecular Weight: 1385.71

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](Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)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/C66H100N18O13S/c1-37(2)29-47(59(91)76-45(21-14-25-72-66(69)70)57(89)77-46(54(68)86)31-41-17-10-8-11-18-41)79-63(95)53-23-16-27-84(53)65(97)50(30-38(3)4)81-56(88)40(6)74-55(87)39(5)75-58(90)48(32-42-19-12-9-13-20-42)78-61(93)51(35-85)82-60(92)49(33-43-34-71-36-73-43)80-62(94)52-22-15-26-83(52)64(96)44(67)24-28-98-7/h8-13,17-20,34,36-40,44-53,85H,14-16,21-33,35,67H2,1-7H3,(H2,68,86)(H,71,73)(H,74,87)(H,75,90)(H,76,91)(H,77,89)(H,78,93)(H,79,95)(H,80,94)(H,81,88)(H,82,92)(H4,69,70,72)/t39-,40-,44-,45-,46-,47-,48-,49-,50-,51-,52-,53-/m0/s1

Standard InChI Key: LSRJBRMQPOSBJD-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: 1385.71	Molecular Weight (Monoisotopic): 1384.7438	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