ifenprodil

ID: ALA5308496

Chembl Id: CHEMBL5308496

Max Phase: Preclinical

Molecular Formula: C42H54N2O4

Molecular Weight: 650.90

Names and Identifiers

Canonical SMILES:  C[C@@H]([C@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1.C[C@H]([C@@H](O)c1ccc(O)cc1)N1CCC(Cc2ccccc2)CC1

Standard InChI:  InChI=1S/2C21H27NO2/c2*1-16(21(24)19-7-9-20(23)10-8-19)22-13-11-18(12-14-22)15-17-5-3-2-4-6-17/h2*2-10,16,18,21,23-24H,11-15H2,1H3/t2*16-,21-/m10/s1

Standard InChI Key:  RKCAUXHQKDVYQK-BAJWUHJPSA-N

Alternative Forms

1. Parent:

   

   ALA5308496

   ---

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: 650.90

Molecular Weight (Monoisotopic): 650.4084

AlogP:

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HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

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Np Likeness Score:

References

1. Bernhard Ellinger, Justus Dick, Vanessa Lage-Rupprecht, Bruce Schultz, Andrea Zaliani, Marcin Namysl, Stephan Gebel, Ole Pless, Jeanette Reinshagen, Christian Ebeling, Alexander Esser, Marc Jacobs, Carsten Claussen, and Martin Hofmann-Apitius.  (2021)  HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators,  [10.6019/CHEMBL4808148]

Source

Source(1):

• Fraunhofer HDAC6