US8501749, 36

ID: ALA3640116

Chembl Id: CHEMBL3640116

PubChem CID: 46853762

Max Phase: Preclinical

Molecular Formula: C24H26N4O4

Molecular Weight: 434.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC[C@H](CC(=O)O)n1c(=O)c2ncccc2n(Cc2cn(C)c3cc(C)cc(C)c23)c1=O

Standard InChI:  InChI=1S/C24H26N4O4/c1-5-17(11-20(29)30)28-23(31)22-18(7-6-8-25-22)27(24(28)32)13-16-12-26(4)19-10-14(2)9-15(3)21(16)19/h6-10,12,17H,5,11,13H2,1-4H3,(H,29,30)/t17-/m1/s1

Standard InChI Key:  PCJVXTDIDUMIRR-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA3640116

   BI-1942

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.50

Molecular Weight (Monoisotopic): 434.1954

AlogP: 3.14

#Rotatable Bonds: 6

Polar Surface Area: 99.12

Molecular Species: ACID

HBA: 7

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.83

CX Basic pKa: 1.20

CX LogP: 3.73

CX LogD: 0.48

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.50

Np Likeness Score: -0.87

References

1.  (2013)  Azaquinazolinediones chymase inhibitors, 

2. SGC Frankfurt.  (2021)  Data for DCP probe BI-1942,  [10.6019/CHEMBL4800723]

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

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

Source

Source(3):

• BindingDB Database
• Donated Chemical Probes - SGC Frankfurt
• EUbOPEN Chemogenomic Library