(S)-N-((2R,8S)-18-(3-(1-naphthoyl)-1H-indol-1-yl)-8-benzyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaoctadecan-2-yl)-2-amino-3-(4-hydroxyphenyl)propanamide

ID: ALA4575678

PubChem CID: 155564196

Max Phase: Preclinical

Molecular Formula: C49H53N7O7

Molecular Weight: 852.01

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)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21

Standard InChI: InChI=1S/C49H53N7O7/c1-32(54-48(62)41(50)27-34-21-23-36(57)24-22-34)47(61)52-30-45(59)55-42(28-33-13-4-2-5-14-33)49(63)53-29-44(58)51-25-10-3-11-26-56-31-40(38-18-8-9-20-43(38)56)46(60)39-19-12-16-35-15-6-7-17-37(35)39/h2,4-9,12-24,31-32,41-42,57H,3,10-11,25-30,50H2,1H3,(H,51,58)(H,52,61)(H,53,63)(H,54,62)(H,55,59)/t32-,41+,42+/m1/s1

Standard InChI Key: XOXIGOYEWHFRCB-GORMCOKISA-N

Molfile:

 
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M  END

Associated Targets(non-human)

Cnr2 Cannabinoid receptor (174 Activities)

Discover Target: Cnr2

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

Oprd1 Delta opioid receptor (3911 Activities)

Discover Target: Oprd1

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

OPRK1 Kappa opioid receptor (4577 Activities)

Discover Target: OPRK1

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

Cnr1 Cannabinoid CB1 receptor (3458 Activities)

Discover Target: Cnr1

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

Cnr2 Cannabinoid CB2 receptor (721 Activities)

Discover Target: Cnr2

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

Mus musculus (284745 Activities)

Explore this target

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

Rattus norvegicus (775804 Activities)

Explore this target

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: 852.01	Molecular Weight (Monoisotopic): 851.4006	AlogP: 4.05	#Rotatable Bonds: 21
Polar Surface Area: 213.75	Molecular Species: NEUTRAL	HBA: 9	HBD: 7
#RO5 Violations: 2	HBA (Lipinski): 14	HBD (Lipinski): 8	#RO5 Violations (Lipinski): 3
CX Acidic pKa: 9.50	CX Basic pKa: 7.73	CX LogP: 4.02	CX LogD: 3.66
Aromatic Rings: 6	Heavy Atoms: 63	QED Weighted: 0.04	Np Likeness Score: -0.49

References

1. Dvorácskó S, Keresztes A, Mollica A, Stefanucci A, Macedonio G, Pieretti S, Zádor F, Walter FR, Deli MA, Kékesi G, Bánki L, Tuboly G, Horváth G, Tömböly C.. (2019) Preparation of bivalent agonists for targeting the mu opioid and cannabinoid receptors., 178 [PMID:31220675] [10.1016/j.ejmech.2019.05.037]

(S)-N-((2R,8S)-18-(3-(1-naphthoyl)-1H-indol-1-yl)-8-benzyl-3,6,9,12-tetraoxo-4,7,10,13-tetraazaoctadecan-2-yl)-2-amino-3-(4-hydroxyphenyl)propanamide

Names and Identifiers

Alternative Forms

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source