ID: ALA5182937

Max Phase: Preclinical

Molecular Formula: C23H27ClN2O

Molecular Weight: 382.94

Representations

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

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

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: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

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