ID: ALA3527426

Max Phase: Preclinical

Molecular Formula: C17H19NO4

Molecular Weight: 301.34

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C17H19NO4/c1-21-11-3-2-9-8-12-17(20)5-4-10(19)15-16(17,6-7-18-12)13(9)14(11)22-15/h2-3,12,15,18,20H,4-8H2,1H3/t12-,15+,16+,17-/m1/s1

Standard InChI Key:  RIKMCJUNPCRFMW-ISWURRPUSA-N

Molecule Features

Natural Product: Yes

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: 301.34

Molecular Weight (Monoisotopic): 301.1314

AlogP: 0.71

#Rotatable Bonds: 1

Polar Surface Area: 67.79

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.58

CX Basic pKa: 9.48

CX LogP: 0.65

CX LogD: -1.41

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.80

Np Likeness Score: 1.95

References

1. Hassan HE, Myers AL, Lee IJ, Mason CW, Wang D, Sinz MW, Wang H, Eddington ND..  (2013)  Induction of xenobiotic receptors, transporters, and drug metabolizing enzymes by oxycodone.,  41  (5): [PMID:23439660] [10.1124/dmd.112.050401]

2. Meyer MJ, Neumann VE, Friesacher HR, Zdrazil B, Brockmöller J, Tzvetkov MV..  (2019)  Opioids as Substrates and Inhibitors of the Genetically Highly Variable Organic Cation Transporter OCT1.,  62  (21): [PMID:31597043] [10.1021/acs.jmedchem.9b01301]

Source

Source(1):

• Scientific Literature