ID: ALA606923

Max Phase: Preclinical

Molecular Formula: C34H37NO4

Molecular Weight: 523.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(OCCCc5ccccc5)[C@@H](C2)N(CCc2ccccc2)CC[C@]314

Standard InChI:  InChI=1S/C34H37NO4/c1-37-28-15-14-26-23-29-34(38-22-8-13-24-9-4-2-5-10-24)18-16-27(36)32-33(34,30(26)31(28)39-32)19-21-35(29)20-17-25-11-6-3-7-12-25/h2-7,9-12,14-15,29,32H,8,13,16-23H2,1H3/t29-,32+,33+,34-/m1/s1

Standard InChI Key:  FJJLQZCJBYGMID-ODRDEDCPSA-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: 523.67

Molecular Weight (Monoisotopic): 523.2723

AlogP: 5.32

#Rotatable Bonds: 9

Polar Surface Area: 48.00

Molecular Species: BASE

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.31

CX LogP: 6.15

CX LogD: 4.24

Aromatic Rings: 3

Heavy Atoms: 39

QED Weighted: 0.36

Np Likeness Score: 0.90

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