ID: ALA606876

Max Phase: Preclinical

Molecular Formula: C31H37NO5

Molecular Weight: 503.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CC2CCCO2)CC[C@]314

Standard InChI:  InChI=1S/C31H37NO5/c1-34-25-12-11-22-19-26-31(36-18-5-9-21-7-3-2-4-8-21)14-13-24(33)29-30(31,27(22)28(25)37-29)15-16-32(26)20-23-10-6-17-35-23/h2-4,7-8,11-12,23,26,29H,5-6,9-10,13-20H2,1H3/t23?,26-,29+,30+,31-/m1/s1

Standard InChI Key:  JYPQIBMWBJBMFO-PNBMQISFSA-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: 503.64

Molecular Weight (Monoisotopic): 503.2672

AlogP: 4.25

#Rotatable Bonds: 8

Polar Surface Area: 57.23

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.44

CX LogP: 4.55

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.50

Np Likeness Score: 0.96

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