BAY_897

ID: ALA4592872

Chembl Id: CHEMBL4592872

PubChem CID: 155568985

Max Phase: Preclinical

Molecular Formula: C27H21F2N3O2

Molecular Weight: 457.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccc(Oc2ccc(F)cc2)cc1)N1CCc2ncccc2[C@H]1c1ccc(F)cc1

Standard InChI:  InChI=1S/C27H21F2N3O2/c28-19-5-3-18(4-6-19)26-24-2-1-16-30-25(24)15-17-32(26)27(33)31-21-9-13-23(14-10-21)34-22-11-7-20(29)8-12-22/h1-14,16,26H,15,17H2,(H,31,33)/t26-/m1/s1

Standard InChI Key:  AEOSDPHCSPJLGL-AREMUKBSSA-N

Alternative Forms

1. Parent:

   

   ALA4592872

   BAY-897

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: 457.48

Molecular Weight (Monoisotopic): 457.1602

AlogP: 6.33

#Rotatable Bonds: 4

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.79

CX Basic pKa: 4.19

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.22

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-899,  [10.6019/CHEMBL4507317]

2.  (2021)  EUbOPEN Chemogenomics Library wave 1,  [10.6019/CHEMBL4689842]

3. EUbOPEN.  (2022)  EUbOPEN Chemogenomics Library wave 2 - DSF,  [10.6019/CHEMBL5060014]

4. EUbOPEN.  (2023)  Affinity On-target Cellular Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210121]

5. EUbOPEN.  (2023)  Selectivity Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5212743]

Source

Source(3):

• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library
• Literature data from EUbOPEN Chemogenomic Library