ID: ALA606925

Max Phase: Preclinical

Molecular Formula: C28H31NO4

Molecular Weight: 445.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(OCCCc2ccccc2)[C@H]1C5

Standard InChI:  InChI=1S/C28H31NO4/c1-2-15-29-16-14-27-24-20-10-11-21(30)25(24)33-26(27)22(31)12-13-28(27,23(29)18-20)32-17-6-9-19-7-4-3-5-8-19/h2-5,7-8,10-11,23,26,30H,1,6,9,12-18H2/t23-,26+,27+,28-/m1/s1

Standard InChI Key:  YCVWSXMAEATMKR-HBMTYJCASA-N

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

Properties

Molecular Weight: 445.56

Molecular Weight (Monoisotopic): 445.2253

AlogP: 3.96

#Rotatable Bonds: 7

Polar Surface Area: 59.00

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.07

CX Basic pKa: 7.94

CX LogP: 4.72

CX LogD: 4.07

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.52

Np Likeness Score: 1.33

References

1. Greiner E, Spetea M, Krassnig R, Schüllner F, Aceto M, Harris LS, Traynor JR, Woods JH, Coop A, Schmidhammer H..  (2003)  Synthesis and biological evaluation of 14-alkoxymorphinans. 18. N-substituted 14-phenylpropyloxymorphinan-6-ones with unanticipated agonist properties: extending the scope of common structure-activity relationships.,  46  (9): [PMID:12699394] [10.1021/jm021118o]

Source

Source(1):

• Scientific Literature