5-(1-methyl-1H-pyrazol-4-yl)-3-(3-(pyridin-4-yl)phenyl)furo[3,2-b]pyridine

ID: ALA4754195

Chembl Id: CHEMBL4754195

PubChem CID: 155891794

Max Phase: Preclinical

Molecular Formula: C22H16N4O

Molecular Weight: 352.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3occ(-c4cccc(-c5ccncc5)c4)c3n2)cn1

Standard InChI:  InChI=1S/C22H16N4O/c1-26-13-18(12-24-26)20-5-6-21-22(25-20)19(14-27-21)17-4-2-3-16(11-17)15-7-9-23-10-8-15/h2-14H,1H3

Standard InChI Key:  HEAGNKNMQVIVMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4754195

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: Yes

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.40

Molecular Weight (Monoisotopic): 352.1324

AlogP: 4.96

#Rotatable Bonds: 3

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 5.04

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 5

Heavy Atoms: 27

QED Weighted: 0.46

Np Likeness Score: -1.12

References

1. Schröder M,Bullock AN,Fedorov O,Bracher F,Chaikuad A,Knapp S.  (2020)  DFG-1 Residue Controls Inhibitor Binding Mode and Affinity, Providing a Basis for Rational Design of Kinase Inhibitor Selectivity.,  63  (18): [PMID:32787076] [10.1021/acs.jmedchem.0c00898]

2. Němec V,Maier L,Berger BT,Chaikuad A,Drápela S,Souček K,Knapp S,Paruch K.  (2021)  Highly selective inhibitors of protein kinases CLK and HIPK with the furo[3,2-b]pyridine core.,  215  [PMID:33636538] [10.1016/j.ejmech.2021.113299]

3.  (2022)  Tm Shift (DSF) assay results for EUbOPEN Chemogenomis Library 2 (Incucyte),  [10.6019/CHEMBL5058564]

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

5. Qin Z, Qin L, Feng X, Li Z, Bian J..  (2021)  Development of Cdc2-like Kinase 2 Inhibitors: Achievements and Future Directions.,  64  (18.0): [PMID:34519506] [10.1021/acs.jmedchem.1c00985]

6. Lindberg MF, Deau E, Arfwedson J, George N, George P, Alfonso P, Corrionero A, Meijer L..  (2023)  Comparative Efficacy and Selectivity of Pharmacological Inhibitors of DYRK and CLK Protein Kinases.,  66  (6): [PMID:36876904] [10.1021/acs.jmedchem.2c02068]

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

Source

Source(2):

• Scientific Literature
• EUbOPEN Chemogenomic Library