N-[(2S,4aS,7aR,12aR,14S)-5-(cyclopropylmethyl)-9-hydroxy-2,4a,5,6,7,12-hexahydro-1H-2,7a-ethanoindeno[1,2-d]-quinolin-14-yl]-N-methyl-3-phenylpropanamide camphorsulfonates

ID: ALA3613168

PubChem CID: 122188795

Max Phase: Preclinical

Molecular Formula: C42H54N2O6S

Molecular Weight: 482.67

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)C2CCC1(CS(=O)(=O)O)C(=O)C2.CN(C(=O)CCc1ccccc1)[C@H]1C[C@@]23CCN(CC4CC4)[C@H]4C=C[C@@H]1C[C@]42Cc1ccc(O)cc13

Standard InChI: InChI=1S/C32H38N2O2.C10H16O4S/c1-33(30(36)14-9-22-5-3-2-4-6-22)28-20-31-15-16-34(21-23-7-8-23)29-13-11-25(28)19-32(29,31)18-24-10-12-26(35)17-27(24)31;1-9(2)7-3-4-10(9,8(11)5-7)6-15(12,13)14/h2-6,10-13,17,23,25,28-29,35H,7-9,14-16,18-21H2,1H3;7H,3-6H2,1-2H3,(H,12,13,14)/t25-,28+,29+,31-,32-;/m1./s1

Standard InChI Key: DXZGRYLXICSYEN-WWOYOULDSA-N

Molfile:

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Associated Targets(non-human)

Oprd1 Delta opioid receptor (3127 Activities)

Discover Target: Oprd1

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

OPRM1 Mu opioid receptor (3620 Activities)

Discover Target: OPRM1

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

Oprk1 Kappa opioid receptor (991 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: 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: 482.67	Molecular Weight (Monoisotopic): 482.2933	AlogP: 5.10	#Rotatable Bonds: 6
Polar Surface Area: 43.78	Molecular Species: BASE	HBA: 3	HBD: 1
#RO5 Violations: 1	HBA (Lipinski): 4	HBD (Lipinski): 1	#RO5 Violations (Lipinski): 1
CX Acidic pKa: 9.41	CX Basic pKa: 10.03	CX LogP: 4.39	CX LogD: 2.74
Aromatic Rings: 2	Heavy Atoms: 36	QED Weighted: 0.58	Np Likeness Score: 0.65

References

1. Nakajima R, Yamamoto N, Hirayama S, Iwai T, Saitoh A, Nagumo Y, Fujii H, Nagase H.. (2015) Synthesis of new opioid derivatives with a propellane skeleton and their pharmacologies: Part 5, novel pentacyclic propellane derivatives with a 6-amide side chain., 23 (19): [PMID:26346669] [10.1016/j.bmc.2015.08.036]

N-[(2S,4aS,7aR,12aR,14S)-5-(cyclopropylmethyl)-9-hydroxy-2,4a,5,6,7,12-hexahydro-1H-2,7a-ethanoindeno[1,2-d]-quinolin-14-yl]-N-methyl-3-phenylpropanamide camphorsulfonates

Names and Identifiers

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source