(S)-6-amino-2-((2S,5S,11S,14S,23S)-23-amino-14-benzyl-2-(3-guanidinopropyl)-11-(4-hydroxybenzyl)-24-(4-hydroxyphenyl)-5-methyl-4,7,10,13,16,19,22-heptaoxo-3,6,9,12,15,18,21-heptaazatetracosanamido)-N-((S)-1-((S)-1-((S)-1-((S)-1,6-diamino-1-oxohexan-2-ylamino)-5-guanidino-1-oxopentan-2-ylamino)-1-oxopropan-2-ylamino)-3-hydroxy-1-oxopropan-2-yl)hexanamide

ID: ALA5081900

PubChem CID: 166627886

Max Phase: Preclinical

Molecular Formula: C66H102N22O16

Molecular Weight: 1459.68

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: C[C@H](NC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(N)=O

Standard InChI: InChI=1S/C66H102N22O16/c1-37(80-53(93)35-79-59(99)49(32-41-20-24-43(91)25-21-41)87-63(103)50(31-39-12-4-3-5-13-39)82-54(94)34-77-52(92)33-78-58(98)44(69)30-40-18-22-42(90)23-19-40)56(96)84-48(17-11-29-76-66(73)74)61(101)86-46(15-7-9-27-68)62(102)88-51(36-89)64(104)81-38(2)57(97)85-47(16-10-28-75-65(71)72)60(100)83-45(55(70)95)14-6-8-26-67/h3-5,12-13,18-25,37-38,44-51,89-91H,6-11,14-17,26-36,67-69H2,1-2H3,(H2,70,95)(H,77,92)(H,78,98)(H,79,99)(H,80,93)(H,81,104)(H,82,94)(H,83,100)(H,84,96)(H,85,97)(H,86,101)(H,87,103)(H,88,102)(H4,71,72,75)(H4,73,74,76)/t37-,38-,44-,45-,46-,47-,48-,49-,50-,51-/m0/s1

Standard InChI Key: WPGJRPQSWJRMSM-BNMXETRVSA-N

Molfile:

 
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M  END

Associated Targets(Human)

OPRL1 Tchem Nociceptin receptor (3823 Activities)

Discover Target: OPRL1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

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: 1459.68	Molecular Weight (Monoisotopic): 1458.7844	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. Pacifico S, Albanese V, Illuminati D, Marzola E, Fabbri M, Ferrari F, Holanda VAD, Sturaro C, Malfacini D, Ruzza C, Trapella C, Preti D, Lo Cascio E, Arcovito A, Della Longa S, Marangoni M, Fattori D, Nassini R, Calò G, Guerrini R.. (2021) Novel Mixed NOP/Opioid Receptor Peptide Agonists., 64 (10.0): [PMID:33998786] [10.1021/acs.jmedchem.0c02062]

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source