MET-TAMO and N-CPM-MET-TAMO analogue

ID: ALA2304424

PubChem CID: 71720326

Max Phase: Preclinical

Molecular Formula: C46H54N4O8S2

Molecular Weight: 855.09

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: C[C@@]12Oc3c(O)ccc4c3[C@@]13CCN(CC1CC1)[C@H](C4)[C@]3(NC(=O)CSSCC(=O)N[C@@]13CCC(=O)[C@]4(C)Oc5c(O)ccc6c5[C@@]41CCN(CC1CC1)[C@@H]3C6)CCC2=O

Standard InChI: InChI=1S/C46H54N4O8S2/c1-41-33(53)11-13-45(31-19-27-7-9-29(51)39(57-41)37(27)43(41,45)15-17-49(31)21-25-3-4-25)47-35(55)23-59-60-24-36(56)48-46-14-12-34(54)42(2)44(46)16-18-50(22-26-5-6-26)32(46)20-28-8-10-30(52)40(58-42)38(28)44/h7-10,25-26,31-32,51-52H,3-6,11-24H2,1-2H3,(H,47,55)(H,48,56)/t31-,32-,41+,42+,43+,44+,45-,46-/m1/s1

Standard InChI Key: DHHKGYXJJAWJDM-FIYJTVGMSA-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

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: 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: 855.09	Molecular Weight (Monoisotopic): 854.3383	AlogP: 4.47	#Rotatable Bonds: 11
Polar Surface Area: 157.74	Molecular Species: BASE	HBA: 12	HBD: 4
#RO5 Violations: 2	HBA (Lipinski): 12	HBD (Lipinski): 4	#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.47	CX Basic pKa: 13.39	CX LogP: 3.97	CX LogD: 2.55
Aromatic Rings: 2	Heavy Atoms: 60	QED Weighted: 0.19	Np Likeness Score: 0.45

References

1. Bidlack JM, Kaplan RA, Sebastian A, Seyed-Mozaffari A, Hutchinson I, Archer S. (1995) N-Methyl and N-cyclopropylmethyl-14,14-[dithiobis[(2-oxo-2,1-ethanediyl)imino]]bis(7,8-dihydro-5-methyl-morphinone) MET-TAMO and N-CPM-MET-TAMO: Synthesis and opioid binding properties, 5 (15): [10.1016/0960-894X(95)00287-4]

MET-TAMO and N-CPM-MET-TAMO analogue

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source