BAY-593

ID: ALA5303443

Max Phase: Preclinical

Molecular Formula: C26H31F3N2O3

Molecular Weight: 476.54

Names and Identifiers

Canonical SMILES:  COc1ccccc1[C@@H]1CNCCC12CCN(C(=O)[C@](OC)(c1ccccc1)C(F)(F)F)CC2

Standard InChI:  InChI=1S/C26H31F3N2O3/c1-33-22-11-7-6-10-20(22)21-18-30-15-12-24(21)13-16-31(17-14-24)23(32)25(34-2,26(27,28)29)19-8-4-3-5-9-19/h3-11,21,30H,12-18H2,1-2H3/t21-,25+/m0/s1

Standard InChI Key:  CUNCJCWHVHIRLT-SQJMNOBHSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA5303443

   ---

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: 476.54

Molecular Weight (Monoisotopic): 476.2287

AlogP: 4.49

#Rotatable Bonds: 5

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.92

CX LogP: 3.85

CX LogD: 1.40

Aromatic Rings: 2

Heavy Atoms: 34

QED Weighted: 0.69

Np Likeness Score: -0.05

References

1. EUbOPEN.  (2023)  EUbOPEN Chemogenomics Library - IncuCyte,  [10.6019/CHEMBL5303304]

2. EUbOPEN.  (2023)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library,  [10.6019/CHEMBL5308504]

Source

Source(1):

• EUbOPEN Chemogenomic Library