NA

ID: ALA4776706

Chembl Id: CHEMBL4776706

PubChem CID: 162643200

Max Phase: Preclinical

Molecular Formula: C30H35NO4

Molecular Weight: 473.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c1O[C@@H]1[C@@]4(O)C=CC5(C[C@@H]4[C@@](C)(O)CCc4ccccc4)[C@@H](C2)N(C)CC[C@@]315

Standard InChI:  InChI=1S/C30H35NO4/c1-27(32,12-11-19-7-5-4-6-8-19)22-18-28-13-14-30(22,33)26-29(28)15-16-31(2)23(28)17-20-9-10-21(34-3)25(35-26)24(20)29/h4-10,13-14,22-23,26,32-33H,11-12,15-18H2,1-3H3/t22-,23-,26+,27+,28?,29-,30-/m1/s1

Standard InChI Key:  ZQWVXXKJRGWLBZ-IANNZWDESA-N

Alternative Forms

1. Parent:

   

   ALA4776706

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 473.61

Molecular Weight (Monoisotopic): 473.2566

AlogP: 3.65

#Rotatable Bonds: 5

Polar Surface Area: 62.16

Molecular Species: BASE

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.10

CX Basic pKa: 9.03

CX LogP: 3.38

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.65

Np Likeness Score: 1.50

References

1. Szűcs E,Marton J,Szabó Z,Hosztafi S,Kékesi G,Tuboly G,Bánki L,Horváth G,Szabó PT,Tömböly C,Varga ZK,Benyhe S,Ötvös F.  (2020)  Synthesis, biochemical, pharmacological characterization and in silico profile modelling of highly potent opioid orvinol and thevinol derivatives.,  191  [PMID:32092588] [10.1016/j.ejmech.2020.112145]

Source

Source(1):

• Scientific Literature