(4S,7S,13S)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydrobenzo[p][1,14,4,7,10]dithiatriazacyclooctadecine-4-carboxylic acid trifluoroacetic acid

ID: ALA4066390

PubChem CID: 137633759

Max Phase: Preclinical

Molecular Formula: C40H48F3N5O9S2

Molecular Weight: 749.96

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES: CC1(C)SCc2ccccc2CSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1C(=O)O.O=C(O)C(F)(F)F

Standard InChI: InChI=1S/C38H47N5O7S2.C2HF3O2/c1-37(2)31(42-33(46)28(39)18-24-14-16-27(44)17-15-24)35(48)40-20-30(45)41-29(19-23-10-6-5-7-11-23)34(47)43-32(36(49)50)38(3,4)52-22-26-13-9-8-12-25(26)21-51-37;3-2(4,5)1(6)7/h5-17,28-29,31-32,44H,18-22,39H2,1-4H3,(H,40,48)(H,41,45)(H,42,46)(H,43,47)(H,49,50);(H,6,7)/t28-,29-,31-,32-;/m0./s1

Standard InChI Key: SJMSNVHMGWRVFZ-HIFPYCRASA-N

Molfile:

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M  END

Associated Targets(non-human)

Oprd1 Delta opioid receptor (3911 Activities)

Discover Target: Oprd1

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

Oprm1 Mu opioid receptor (6060 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: Small molecule	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: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 749.96	Molecular Weight (Monoisotopic): 749.2917	AlogP: 2.90	#Rotatable Bonds: 7
Polar Surface Area: 199.95	Molecular Species: ACID	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 3.88	CX Basic pKa: 7.73	CX LogP: 0.88	CX LogD: 0.73
Aromatic Rings: 3	Heavy Atoms: 52	QED Weighted: 0.19	Np Likeness Score: 0.84

References

1. Stefanucci A, Novellino E, Mirzaie S, Macedonio G, Pieretti S, Minosi P, Szűcs E, Erdei AI, Zádor F, Benyhe S, Mollica A.. (2017) Opioid Receptor Activity and Analgesic Potency of DPDPE Peptide Analogues Containing a Xylene Bridge., 8 (4): [PMID:28435535] [10.1021/acsmedchemlett.7b00044]

(4S,7S,13S)-13-((S)-2-amino-3-(4-hydroxyphenyl)propanamido)-7-benzyl-3,3,14,14-tetramethyl-6,9,12-trioxo-1,3,4,5,6,7,8,9,10,11,12,13,14,16-tetradecahydrobenzo[p][1,14,4,7,10]dithiatriazacyclooctadecine-4-carboxylic acid trifluoroacetic acid

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source