NA

ID: ALA4474129

PubChem CID: 155536634

Max Phase: Preclinical

Molecular Formula: C70H103N23O21S4

Molecular Weight: 1731.00

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]3CCCN3C(=O)[C@H](Cc3cnc[nH]3)NC(=O)[C@H](CCC(=O)O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2

Standard InChI: InChI=1S/C70H103N23O21S4/c1-6-34(4)55-68(112)82-40(12-14-54(98)99)59(103)85-43(19-37-23-74-31-77-37)69(113)93-16-8-10-51(93)67(111)81-39(11-13-53(96)97)58(102)83-41(17-33(2)3)60(104)88-46(56(72)100)26-115-117-29-49-65(109)87-45(25-94)62(106)86-44(20-38-24-75-32-78-38)70(114)92-15-7-9-50(92)66(110)79-35(5)57(101)89-48(28-118-116-27-47(63(107)90-49)80-52(95)21-71)64(108)84-42(61(105)91-55)18-36-22-73-30-76-36/h22-24,30-35,39-51,55,94H,6-21,25-29,71H2,1-5H3,(H2,72,100)(H,73,76)(H,74,77)(H,75,78)(H,79,110)(H,80,95)(H,81,111)(H,82,112)(H,83,102)(H,84,108)(H,85,103)(H,86,106)(H,87,109)(H,88,104)(H,89,101)(H,90,107)(H,91,105)(H,96,97)(H,98,99)/t34-,35-,39-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-,51-,55-/m0/s1

Standard InChI Key: YGDZOKUGSZQCBF-YCCAMXTESA-N

Molfile:

 
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M  END

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Unknown	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: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 1731.00	Molecular Weight (Monoisotopic): 1729.6582	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. Hone AJ, Fisher F, Christensen S, Gajewiak J, Larkin D, Whiteaker P, McIntosh JM.. (2019) PeIA-5466: A Novel Peptide Antagonist Containing Non-natural Amino Acids That Selectively Targets α3β2 Nicotinic Acetylcholine Receptors., 62 (13): [PMID:31194549] [10.1021/acs.jmedchem.9b00566]

NA

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source