N-Cyclopropylmethyl-7alpha-methyl-7beta(p-trifluoromethylphenylcarbonyl)-6alpha,14alpha-ethanotetrahydronorthebaine

ID: ALA5202222

Chembl Id: CHEMBL5202222

PubChem CID: 168292466

Max Phase: Preclinical

Molecular Formula: C33H36F3NO4

Molecular Weight: 567.65

Names and Identifiers

Canonical SMILES:  COc1ccc2c3c1O[C@H]1[C@@]4(OC)CC[C@@]5(C[C@@]4(C)C(=O)c4ccc(C(F)(F)F)cc4)[C@@H](C2)N(CC2CC2)CC[C@]315

Standard InChI:  InChI=1S/C33H36F3NO4/c1-29(27(38)20-6-9-22(10-7-20)33(34,35)36)18-30-12-13-32(29,40-3)28-31(30)14-15-37(17-19-4-5-19)24(30)16-21-8-11-23(39-2)26(41-28)25(21)31/h6-11,19,24,28H,4-5,12-18H2,1-3H3/t24-,28-,29+,30-,31+,32+/m1/s1

Standard InChI Key:  XJMKGMFJEWMXQR-PFQPMKHESA-N

Alternative Forms

1. Parent:

   

   ALA5202222

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 567.65

Molecular Weight (Monoisotopic): 567.2596

AlogP: 6.21

#Rotatable Bonds: 6

Polar Surface Area: 48.00

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 9.27

CX LogP: 5.81

CX LogD: 3.95

Aromatic Rings: 2

Heavy Atoms: 41

QED Weighted: 0.39

Np Likeness Score: 0.75

References

1. Kong L, Shu X, Tang S, Ye R, Sun H, Jiang S, Li Z, Chai J, Fang Y, Lan Y, Yu L, Xie Q, Fu W, Wang Y, Li W, Qiu Z, Liu J, Shao L..  (2022)  SLL-627 Is a Highly Selective and Potent κ Opioid Receptor (KOR) Agonist with an Unexpected Nonreduction in Locomotor Activity.,  65  (15.0): [PMID:35900351] [10.1021/acs.jmedchem.2c00014]

Source

Source(1):

• Scientific Literature