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Compounds
ALA2112088

3-[9-(Ethyl-methyl-amino)-5,9a-dihydroxy-9b-methyl-1,2,3,3a,8,9,9a,9b-octahydro-phenanthro[4,5-bcd]furan-3-ylcarbamoyl]-acrylic acid

ID: ALA2112088

PubChem CID: 13893998

Max Phase: Preclinical

Molecular Formula: C21H24N2O6

Molecular Weight: 400.43

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]2C(NC(=O)/C=C\C(=O)O)CC[C@@]3(O)[C@H]1C5

Standard InChI: InChI=1S/C21H24N2O6/c1-23-9-8-20-17-11-2-3-13(24)18(17)29-19(20)12(22-15(25)4-5-16(26)27)6-7-21(20,28)14(23)10-11/h2-5,12,14,19,24,28H,6-10H2,1H3,(H,22,25)(H,26,27)/b5-4-/t12?,14-,19+,20+,21-/m1/s1

Standard InChI Key: CETFNDSJPGPDOR-DFIUJVOWSA-N

Molfile:

     RDKit          2D

 31 35  0  0  1  0  0  0  0  0999 V2000
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    8.6613   -2.2717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.4126   -3.5165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9944   -4.3869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0048   -4.2521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178   -1.8785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2279   -3.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2011   -2.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1310   -3.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3741   -1.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8796   -3.4917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6020   -3.0493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2816   -4.8200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3432   -3.4555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6381   -4.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.0235   -1.2793    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5813   -2.1955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6587   -5.5942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380   -4.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8912   -4.3360    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3095   -5.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5144   -1.4518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7633   -0.3431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8579   -2.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1331   -4.2099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1422   -1.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  1  1  0
  4  1  1  0
  5  3  2  0
  4  6  1  0
  7  2  1  0
  8  3  1  0
  9  8  1  0
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 16 17  1  0
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 20 10  1  0
  2 21  1  1
 22 13  2  0
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 24 19  1  0
  1 29  1  1
 25 16  1  0
 26 14  1  0
 27 18  1  0
 28 18  1  0
 29 27  1  0
  6  5  1  0
 11 20  1  0
  7  9  1  0
 24 14  2  0
  4 30  1  1
  7 31  1  6
M  END

Alternative Forms

Parent:

ALA2112088
(Z)-4-[[(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-methyl-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]amino]-4-oxobut-2-enoic acid

Associated Targets(Human)

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)

Mus musculus (284745 Activities)

Explore this target

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

Molecule Features

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

Drug Indications

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Calculated Properties

Molecular Weight: 400.43	Molecular Weight (Monoisotopic): 400.1634	AlogP: 0.30	#Rotatable Bonds: 3
Polar Surface Area: 119.33	Molecular Species: ZWITTERION	HBA: 6	HBD: 4
#RO5 Violations: ┄	HBA (Lipinski): 8	HBD (Lipinski): 4	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 2.46	CX Basic pKa: 8.95	CX LogP: -2.36	CX LogD: -2.37
Aromatic Rings: 1	Heavy Atoms: 29	QED Weighted: 0.54	Np Likeness Score: 1.64

References

1. Botros S, Lipkowski AW, Larson DL, Stark PA, Takemori AE, Portoghese PS.. (1989) Opioid agonist and antagonist activities of peripherally selective derivatives of naltrexamine and oxymorphamine., 32 (9): [PMID:2475628] [10.1021/jm00129a009]

Source

Source(1):

Scientific Literature

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