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

ID: ALA5178033

Chembl Id: CHEMBL5178033

PubChem CID: 155595460

Max Phase: Preclinical

Molecular Formula: C25H23F3N2O3

Molecular Weight: 456.46

Names and Identifiers

Canonical SMILES:  Cc1cc2c(c(-c3ccccc3OCC(F)(F)F)n1)CN(c1ccc(C(C)(C)O)cc1)C2=O

Standard InChI:  InChI=1S/C25H23F3N2O3/c1-15-12-19-20(13-30(23(19)31)17-10-8-16(9-11-17)24(2,3)32)22(29-15)18-6-4-5-7-21(18)33-14-25(26,27)28/h4-12,32H,13-14H2,1-3H3

Standard InChI Key:  RYXSUMCMWLQTPN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5178033

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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: 456.46

Molecular Weight (Monoisotopic): 456.1661

AlogP: 5.39

#Rotatable Bonds: 5

Polar Surface Area: 62.66

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.97

CX Basic pKa: 1.44

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -0.75

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