BAY_403

ID: ALA4642079

Chembl Id: CHEMBL4642079

PubChem CID: 156016206

Max Phase: Preclinical

Molecular Formula: C26H28BrClN4O3

Molecular Weight: 559.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCNCC2)nc2ccc(Br)cc2c1C(=O)NC[C@H](CCC(=O)O)c1ccccc1Cl

Standard InChI:  InChI=1S/C26H28BrClN4O3/c1-16-24(20-14-18(27)7-8-22(20)31-25(16)32-12-10-29-11-13-32)26(35)30-15-17(6-9-23(33)34)19-4-2-3-5-21(19)28/h2-5,7-8,14,17,29H,6,9-13,15H2,1H3,(H,30,35)(H,33,34)/t17-/m0/s1

Standard InChI Key:  ZZSNHHKTFMLWFY-KRWDZBQOSA-N

Alternative Forms

1. Parent:

   

   ALA4642079

   BAY-403

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: 559.89

Molecular Weight (Monoisotopic): 558.1033

AlogP: 4.75

#Rotatable Bonds: 8

Polar Surface Area: 94.56

Molecular Species: ZWITTERION

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.80

CX Basic pKa: 8.79

CX LogP: 2.73

CX LogD: 2.72

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.37

Np Likeness Score: -0.81

References

1. SGC Frankfurt.  (2021)  Data for DCP probe BAY-6672,  [10.6019/CHEMBL4630901]

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