(S)-1-methyl-5-((3-((2-methylbenzyl)oxy)piperidin-1-yl)methyl)-1H-indazole

ID: ALA5286047

Chembl Id: CHEMBL5286047

Max Phase: Preclinical

Molecular Formula: C22H27N3O

Molecular Weight: 349.48

Names and Identifiers

Canonical SMILES:  Cc1ccccc1CO[C@H]1CCCN(Cc2ccc3c(cnn3C)c2)C1

Standard InChI:  InChI=1S/C22H27N3O/c1-17-6-3-4-7-19(17)16-26-21-8-5-11-25(15-21)14-18-9-10-22-20(12-18)13-23-24(22)2/h3-4,6-7,9-10,12-13,21H,5,8,11,14-16H2,1-2H3/t21-/m0/s1

Standard InChI Key:  LQPXVZLXNDSSPM-NRFANRHFSA-N

Alternative Forms

1. Parent:

   

   ALA5286047

   ---

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: 349.48

Molecular Weight (Monoisotopic): 349.2154

AlogP: 4.06

#Rotatable Bonds: 5

Polar Surface Area: 30.29

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: 4.02

CX LogD: 2.92

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.70

Np Likeness Score: -1.51

References

1. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature