N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-(trifluoromethyl)phenyl]-5-(4-pyridyl)furan-2-carboxamide

ID: ALA5196246

PubChem CID: 73672854

Max Phase: Preclinical

Molecular Formula: C25H28F3N5O2

Molecular Weight: 487.53

Names and Identifiers

Canonical SMILES:  CN(C)CCN1CCN(c2ccc(C(F)(F)F)cc2NC(=O)c2ccc(-c3ccncc3)o2)CC1

Standard InChI:  InChI=1S/C25H28F3N5O2/c1-31(2)11-12-32-13-15-33(16-14-32)21-4-3-19(25(26,27)28)17-20(21)30-24(34)23-6-5-22(35-23)18-7-9-29-10-8-18/h3-10,17H,11-16H2,1-2H3,(H,30,34)

Standard InChI Key:  ALLIMXLDTJFWHR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5196246

   SPHINX scaffold, 3

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 487.53

Molecular Weight (Monoisotopic): 487.2195

AlogP: 4.30

#Rotatable Bonds: 7

Polar Surface Area: 64.85

Molecular Species: BASE

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: 8.74

CX LogP: 3.33

CX LogD: 1.97

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.54

Np Likeness Score: -1.96

References

1. Tang J, Xie Y, Huang J, Zhang L, Jiang W, Li Z, Bian J..  (2022)  A critical update on the strategies towards small molecule inhibitors targeting Serine/arginine-rich (SR) proteins and Serine/arginine-rich proteins related kinases in alternative splicing.,  70  [PMID:35863237] [10.1016/j.bmc.2022.116921]

Source

Source(1):

• Scientific Literature