NA

ID: ALA4761619

Chembl Id: CHEMBL4761619

PubChem CID: 162659955

Max Phase: Preclinical

Molecular Formula: C28H39NO4

Molecular Weight: 453.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(C)(C)[C@](C)(O)[C@H]1CC23CC[C@]1(O)[C@H]1Oc4c(O)ccc5c4[C@]12CCN(CC1CC1)[C@@H]3C5

Standard InChI:  InChI=1S/C28H39NO4/c1-24(2,3)25(4,31)19-14-26-9-10-28(19,32)23-27(26)11-12-29(15-16-5-6-16)20(26)13-17-7-8-18(30)22(33-23)21(17)27/h7-8,16,19-20,23,30-32H,5-6,9-15H2,1-4H3/t19-,20-,23+,25-,26?,27-,28-/m1/s1

Standard InChI Key:  PVQDTNRTSUTFFF-QGAFQXIXSA-N

Alternative Forms

1. Parent:

   

   ALA4761619

   ---

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: 453.62

Molecular Weight (Monoisotopic): 453.2879

AlogP: 3.76

#Rotatable Bonds: 3

Polar Surface Area: 73.16

Molecular Species: BASE

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.42

CX Basic pKa: 9.63

CX LogP: 2.91

CX LogD: 0.97

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.65

Np Likeness Score: 1.58

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