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

ID: ALA4791451

PubChem CID: 162670405

Max Phase: Preclinical

Molecular Formula: C22H22N4O

Molecular Weight: 358.45

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3occ(-c4cccc(C5CCNCC5)c4)c3n2)cn1

Standard InChI:  InChI=1S/C22H22N4O/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/h2-6,11-15,23H,7-10H2,1H3

Standard InChI Key:  YEFYCSKFDBXSSK-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4791451

   ---

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: 358.45

Molecular Weight (Monoisotopic): 358.1794

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 55.88

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 10.06

CX LogP: 3.51

CX LogD: 0.96

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -0.82

References

1. 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]

Source

Source(1):

• Scientific Literature