1N,4N-di[10,17-dihydroxy-4-methyl-(13S,14R,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylcarbamoylmethylcarbamoylmethylcarbamoylmethyl]succinamide

ID: ALA3350140

PubChem CID: 118718765

Max Phase: Preclinical

Molecular Formula: C50H64N10O14

Molecular Weight: 1029.12

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: CN1CC[C@]23c4c5ccc(O)c4O[C@@H]2[C@H](NC(=O)CNC(=O)CNC(=O)CNC(=O)CCC(=O)NCC(=O)NCC(=O)NCC(=O)N[C@@H]2CC[C@]4(O)[C@H]6Cc7ccc(O)c8c7[C@@]4(CCN6C)[C@@H]2O8)CC[C@]3(O)[C@H]1C5

Standard InChI: InChI=1S/C50H64N10O14/c1-59-15-13-47-41-25-3-5-29(61)43(41)73-45(47)27(9-11-49(47,71)31(59)17-25)57-39(69)23-55-37(67)21-53-35(65)19-51-33(63)7-8-34(64)52-20-36(66)54-22-38(68)56-24-40(70)58-28-10-12-50(72)32-18-26-4-6-30(62)44-42(26)48(50,46(28)74-44)14-16-60(32)2/h3-6,27-28,31-32,45-46,61-62,71-72H,7-24H2,1-2H3,(H,51,63)(H,52,64)(H,53,65)(H,54,66)(H,55,67)(H,56,68)(H,57,69)(H,58,70)/t27-,28-,31-,32-,45-,46-,47+,48+,49+,50+/m1/s1

Standard InChI Key: MJOCGEXOFUSVFI-JUMBBZLSSA-N

Molfile:

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M  END

Associated Targets(Human)

OPRK1 Tclin Opioid receptors; mu & kappa (822 Activities)

Discover Target: OPRK1

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

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 Opioid receptors; mu/kappa/delta (568 Activities)

Discover Target: OPRK1

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

Associated Targets(non-human)

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 (4577 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: 1029.12	Molecular Weight (Monoisotopic): 1028.4603	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: ┄

1N,4N-di[10,17-dihydroxy-4-methyl-(13S,14R,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10-trien-14-ylcarbamoylmethylcarbamoylmethylcarbamoylmethyl]succinamide

Names and Identifiers

Alternative Forms

Associated Targets(Human)

Associated Targets(non-human)

Molecule Features

Drug Indications

Mechanisms of Action

Calculated Properties

References

Source