BAY_786

ID: ALA4564312

Chembl Id: CHEMBL4564312

PubChem CID: 118877194

Max Phase: Preclinical

Molecular Formula: C29H26ClF4N3O5S2

Molecular Weight: 672.12

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCc1ncc(C(F)(F)F)cc1Cl)c1ccc2c(c1)C1(CCS(=O)(=O)CC1)[C@@H](C1CC1)N2S(=O)(=O)c1ccc(F)cc1

Standard InChI:  InChI=1S/C29H26ClF4N3O5S2/c30-23-14-19(29(32,33)34)15-35-24(23)16-36-27(38)18-3-8-25-22(13-18)28(9-11-43(39,40)12-10-28)26(17-1-2-17)37(25)44(41,42)21-6-4-20(31)5-7-21/h3-8,13-15,17,26H,1-2,9-12,16H2,(H,36,38)/t26-/m1/s1

Standard InChI Key:  PZGSYNNVPNLHQG-AREMUKBSSA-N

Alternative Forms

1. Parent:

   

   ALA4564312

   BAY-786

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: 672.12

Molecular Weight (Monoisotopic): 671.0939

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 113.51

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 1.32

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 44

QED Weighted: 0.36

Np Likeness Score: -1.34

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-784,  [10.6019/CHEMBL4507266]

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