17-(cyclopropylmethyl)-6beta-(9-anthracylmethoxy)-4,5alpha-epoxy-3,14-dihydroxymorphinan

ID: ALA2112736

PubChem CID: 71452702

Max Phase: Preclinical

Molecular Formula: C35H35NO4

Molecular Weight: 533.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1ccc2c3c1OC1[C@H](OCc4c5ccccc5cc5ccccc45)CCC4(O)C(C2)N(CC2CC2)CCC314

Standard InChI:  InChI=1S/C35H35NO4/c37-28-12-11-24-18-30-35(38)14-13-29(33-34(35,31(24)32(28)40-33)15-16-36(30)19-21-9-10-21)39-20-27-25-7-3-1-5-22(25)17-23-6-2-4-8-26(23)27/h1-8,11-12,17,21,29-30,33,37-38H,9-10,13-16,18-20H2/t29-,30?,33?,34?,35?/m1/s1

Standard InChI Key:  IBSRUZNQVVJFNR-MYNHSOFUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2112736

   (7R)-7-(anthracen-9-ylmethoxy)-3-(cyclopropylmethyl)-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-4a,9-diol

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

Calculated Properties

Molecular Weight: 533.67

Molecular Weight (Monoisotopic): 533.2566

AlogP: 5.85

#Rotatable Bonds: 5

Polar Surface Area: 62.16

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.30

CX Basic pKa: 9.47

CX LogP: 5.19

CX LogD: 3.39

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: 1.12

References

1. Nelson TD, Davis RD, Nelson WL..  (1994)  Synthesis and opioid receptor affinity of a series of aralkyl ethers of 6 alpha- and 6 beta-naltrexol.,  37  (25): [PMID:7996538] [10.1021/jm00051a003]

Source

Source(1):

• Scientific Literature