2-(4-(2-hydroxypropan-2-yl)phenyl)-6-(3-methyloxetan-3-yl)-4-(2-(2,2,2-trifluoroethoxy)phenyl)-2,3-dihydro-1H-pyrrolo[3,4-c]pyridin-1-one

ID: ALA5181454

Chembl Id: CHEMBL5181454

PubChem CID: 163405483

Max Phase: Preclinical

Molecular Formula: C28H27F3N2O4

Molecular Weight: 512.53

Names and Identifiers

Canonical SMILES:  CC(C)(O)c1ccc(N2Cc3c(cc(C4(C)COC4)nc3-c3ccccc3OCC(F)(F)F)C2=O)cc1

Standard InChI:  InChI=1S/C28H27F3N2O4/c1-26(2,35)17-8-10-18(11-9-17)33-13-21-20(25(33)34)12-23(27(3)14-36-15-27)32-24(21)19-6-4-5-7-22(19)37-16-28(29,30)31/h4-12,35H,13-16H2,1-3H3

Standard InChI Key:  XJGOWQKCDBZTCD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5181454

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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: 512.53

Molecular Weight (Monoisotopic): 512.1923

AlogP: 5.37

#Rotatable Bonds: 6

Polar Surface Area: 71.89

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.84

CX Basic pKa: 0.21

CX LogP: 4.75

CX LogD: 4.75

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.48

Np Likeness Score: -0.50

References

1. Wang J, Reynolds M, Ibáñez I, Sasaki Y, Tanaka Y, Kikuchi F, Ohashi T, Sato S, Miyabayashi M, Fujii T, Tanaka Y..  (2022)  Photoredox-based late-stage functionalization in SAR study for in vivo potent glucosylceramide synthase inhibitor.,  77  [PMID:36341811] [10.1016/j.bmcl.2022.129039]

Source

Source(1):

• Scientific Literature