4-(3-Methoxyphenyl)-2-phenyl-2,3-dihydro-1H-pyrrolo[3,4-c]-pyridin-1-one

ID: ALA5085407

Chembl Id: CHEMBL5085407

PubChem CID: 166634512

Max Phase: Preclinical

Molecular Formula: C20H16N2O2

Molecular Weight: 316.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(-c2nccc3c2CN(c2ccccc2)C3=O)c1

Standard InChI:  InChI=1S/C20H16N2O2/c1-24-16-9-5-6-14(12-16)19-18-13-22(15-7-3-2-4-8-15)20(23)17(18)10-11-21-19/h2-12H,13H2,1H3

Standard InChI Key:  CECLXQDMAJQBCR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5085407

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.36

Molecular Weight (Monoisotopic): 316.1212

AlogP: 3.92

#Rotatable Bonds: 3

Polar Surface Area: 42.43

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.85

CX Basic pKa: 1.37

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -0.68

References

1. Tanaka Y, Seto M, Kakegawa K, Takami K, Kikuchi F, Yamamoto T, Nakamura M, Daini M, Murakami M, Ohashi T, Kasahara T, Wang J, Ikeda Z, Wada Y, Puenner F, Fujii T, Inazuka M, Sato S, Suzaki T, Oak JH, Takai Y, Kohara H, Kimoto K, Oki H, Mikami S, Sasaki M, Tanaka Y..  (2022)  Discovery of Brain-Penetrant Glucosylceramide Synthase Inhibitors with a Novel Pharmacophore.,  65  (5.0): [PMID:35188773] [10.1021/acs.jmedchem.1c02078]

2. SGC Frankfurt.  (2023)  Data for DCP probe TP-060,  [10.6019/CHEMBL5303768]

Source

Source(2):

• Scientific Literature
• Donated Chemical Probes - SGC Frankfurt