(+/-)-(3aR,3bR,11bR)-1-(4-chlorophenethyl)-10-methoxy-2,3,3a,3b,4,5,6,11b-octahydro-1H-dipyrrolo[1,2-a:3',2'-c]quinoline

ID: ALA5182937

Chembl Id: CHEMBL5182937

PubChem CID: 168280140

Max Phase: Preclinical

Molecular Formula: C23H27ClN2O

Molecular Weight: 382.94

Names and Identifiers

Canonical SMILES:  COc1ccc2c(c1)[C@H]1[C@H](CCN1CCc1ccc(Cl)cc1)[C@H]1CCCN21

Standard InChI:  InChI=1S/C23H27ClN2O/c1-27-18-8-9-22-20(15-18)23-19(21-3-2-12-26(21)22)11-14-25(23)13-10-16-4-6-17(24)7-5-16/h4-9,15,19,21,23H,2-3,10-14H2,1H3/t19-,21-,23-/m1/s1

Standard InChI Key:  RKHIFPADFILZDQ-KJXAQDMKSA-N

Alternative Forms

1. Parent:

   

   ALA5182937

   ---

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: 382.94

Molecular Weight (Monoisotopic): 382.1812

AlogP: 4.94

#Rotatable Bonds: 4

Polar Surface Area: 15.71

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.74

CX LogP: 4.90

CX LogD: 2.59

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.74

Np Likeness Score: -0.14

References

1. Che J, Ma C, Lu J, Chen B, Shi Q, Jin X, Song R, Xu F, Gan L, Li J, Hu Y, Dong X..  (2022)  Discovery of seneciobipyrrolidine derivatives for the amelioration of glucose homeostasis disorders through 4E-BP1/Akt/AMPK signaling activation.,  228  [PMID:34772527] [10.1016/j.ejmech.2021.113954]

Source

Source(1):

• Scientific Literature