BAY_694

ID: ALA4539943

PubChem CID: 155549686

Max Phase: Preclinical

Molecular Formula: C28H31N3O6

Molecular Weight: 505.57

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)[C@@H]1[C@@H](Cn2nnc3ccccc3c2=O)CC[C@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1

Standard InChI:  InChI=1S/C28H31N3O6/c32-26(19-5-8-21(9-6-19)37-16-13-18-11-14-36-15-12-18)23-10-7-20(25(23)28(34)35)17-31-27(33)22-3-1-2-4-24(22)29-30-31/h1-6,8-9,18,20,23,25H,7,10-17H2,(H,34,35)/t20-,23-,25-/m1/s1

Standard InChI Key:  ZGBAPSHWPBXEKN-QFZRFWILSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4539943

   BAY-694

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: 505.57

Molecular Weight (Monoisotopic): 505.2213

AlogP: 3.60

#Rotatable Bonds: 9

Polar Surface Area: 120.61

Molecular Species: ACID

HBA: 8

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.46

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 1.13

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -0.61

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-7598,  [10.6019/CHEMBL4507264]

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 Biochemical Literature for EUbOPEN Chemogenomics Library wave 3,  [10.6019/CHEMBL5210307]

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