BAY_9897

ID: ALA4555711

PubChem CID: 155556859

Max Phase: Preclinical

Molecular Formula: C14H17F4NO2

Molecular Weight: 307.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(N[C@@H]2CCCC[C@]2(O)C(F)(F)F)ccc1F

Standard InChI:  InChI=1S/C14H17F4NO2/c1-21-11-8-9(5-6-10(11)15)19-12-4-2-3-7-13(12,20)14(16,17)18/h5-6,8,12,19-20H,2-4,7H2,1H3/t12-,13-/m1/s1

Standard InChI Key:  CWRARANSONEPBZ-CHWSQXEVSA-N

Molfile:  

C14H17F4NO2
     RDKit          2D

 21 22  0  0  1  0  0  0  0  0999 V2000
   10.6990  -17.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -18.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -16.7192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632  -15.8583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -14.9974    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716  -15.8583    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.3674  -20.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8716  -21.0244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757  -20.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3757  -18.4342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8758  -17.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891  -18.4419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6751  -17.4065    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891  -20.1643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8796  -21.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932  -21.0252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8932  -22.7470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8637  -21.0246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3599  -20.1634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3599  -18.4411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8636  -17.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  1
  3  4  1  0
  3  5  1  0
  3  6  1  0
  2  7  1  0
  7  8  1  1
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15  9  2  0
 14 16  1  0
 16 17  1  0
  7 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  2 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4555711

   BAY-9897

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: 307.29

Molecular Weight (Monoisotopic): 307.1195

AlogP: 3.48

#Rotatable Bonds: 3

Polar Surface Area: 41.49

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.78

CX Basic pKa: 3.36

CX LogP: 3.03

CX LogD: 3.03

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.32

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-390,  [10.6019/CHEMBL4507328]

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

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

Source

Source(2):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library