(S)-4-(imidazo[1,2-a]pyridin-2-ylmethyl)-2-(((4-methylthiazol-2-yl)oxy)methyl)morpholine

ID: ALA5270705

Chembl Id: CHEMBL5270705

Max Phase: Preclinical

Molecular Formula: C17H20N4O2S

Molecular Weight: 344.44

Names and Identifiers

Canonical SMILES:  Cc1csc(OC[C@@H]2CN(Cc3cn4ccccc4n3)CCO2)n1

Standard InChI:  InChI=1S/C17H20N4O2S/c1-13-12-24-17(18-13)23-11-15-10-20(6-7-22-15)8-14-9-21-5-3-2-4-16(21)19-14/h2-5,9,12,15H,6-8,10-11H2,1H3/t15-/m0/s1

Standard InChI Key:  DIPYPRUXIOSZCG-HNNXBMFYSA-N

Alternative Forms

1. Parent:

   

   ALA5270705

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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: 344.44

Molecular Weight (Monoisotopic): 344.1307

AlogP: 2.38

#Rotatable Bonds: 5

Polar Surface Area: 51.89

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.72

CX LogP: 1.74

CX LogD: 1.73

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.71

Np Likeness Score: -2.44

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