(S)-1-methyl-5-((3-((6-methylpyridin-2-yl)methoxy)piperidin-1-yl)methyl)-1H-indazole

ID: ALA5286004

Chembl Id: CHEMBL5286004

Max Phase: Preclinical

Molecular Formula: C21H26N4O

Molecular Weight: 350.47

Names and Identifiers

Canonical SMILES:  Cc1cccc(CO[C@H]2CCCN(Cc3ccc4c(cnn4C)c3)C2)n1

Standard InChI:  InChI=1S/C21H26N4O/c1-16-5-3-6-19(23-16)15-26-20-7-4-10-25(14-20)13-17-8-9-21-18(11-17)12-22-24(21)2/h3,5-6,8-9,11-12,20H,4,7,10,13-15H2,1-2H3/t20-/m0/s1

Standard InChI Key:  VCMKCHSDBNMEKX-FQEVSTJZSA-N

Alternative Forms

1. Parent:

   

   ALA5286004

   ---

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: 350.47

Molecular Weight (Monoisotopic): 350.2107

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 43.18

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.29

CX LogP: 2.50

CX LogD: 1.56

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.79

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