(2S)-2-amino-N-[(3S,9S,14S,20S)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,20-bis[(4-fluorophenyl)methyl]-2,5,8,15,18,21-hexaoxo-11,12-dithia-1,4,7,16,19,22-hexazabicyclo[20.2.2]hexacosan-9-yl]-3-(4-hydroxyphenyl)propanamide 2,2,2-trifluoroacetic acid

ID: ALA4551481

PubChem CID: 155555050

Max Phase: Preclinical

Molecular Formula: C54H60F8N10O14S2

Molecular Weight: 1061.20

Molecule Type: Unknown

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1CSSC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N2CCN(CC2)C(=O)[C@H](Cc2ccc(F)cc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C50H58F2N10O10S2.2C2HF3O2/c51-33-9-1-31(2-10-33)23-39-49(71)61-17-19-62(20-18-61)50(72)40(24-32-3-11-34(52)12-4-32)58-44(66)26-56-48(70)42(60-46(68)38(54)22-30-7-15-36(64)16-8-30)28-74-73-27-41(47(69)55-25-43(65)57-39)59-45(67)37(53)21-29-5-13-35(63)14-6-29;2*3-2(4,5)1(6)7/h1-16,37-42,63-64H,17-28,53-54H2,(H,55,69)(H,56,70)(H,57,65)(H,58,66)(H,59,67)(H,60,68);2*(H,6,7)/t37-,38-,39-,40-,41+,42+;;/m0../s1

Standard InChI Key: JUOCWTQSYVBWKV-XFRAEFFKSA-N

Molfile:

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M  END

Associated Targets(Human)

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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: 1061.20	Molecular Weight (Monoisotopic): 1060.3747	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. Stefanucci A, Dimmito MP, Macedonio G, Ciarlo L, Pieretti S, Novellino E, Lei W, Barlow D, Houseknecht KL, Streicher JM, Mollica A.. (2020) Potent, Efficacious, and Stable Cyclic Opioid Peptides with Long Lasting Antinociceptive Effect after Peripheral Administration., 63 (5): [PMID:31834798] [10.1021/acs.jmedchem.9b01963]

(2S)-2-amino-N-[(3S,9S,14S,20S)-14-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3,20-bis[(4-fluorophenyl)methyl]-2,5,8,15,18,21-hexaoxo-11,12-dithia-1,4,7,16,19,22-hexazabicyclo[20.2.2]hexacosan-9-yl]-3-(4-hydroxyphenyl)propanamide 2,2,2-trifluoroacetic acid

Names and Identifiers

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source