5-methyl-N-[2-morpholino-5-(trifluoromethyl)phenyl]furan-2-carboxamide

ID: ALA5184609

Cas Number: 848057-98-7

PubChem CID: 4799939

Product Number: W426220, Order Now?

Max Phase: Preclinical

Molecular Formula: C17H17F3N2O3

Molecular Weight: 354.33

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCOCC2)o1

Standard InChI:  InChI=1S/C17H17F3N2O3/c1-11-2-5-15(25-11)16(23)21-13-10-12(17(18,19)20)3-4-14(13)22-6-8-24-9-7-22/h2-5,10H,6-9H2,1H3,(H,21,23)

Standard InChI Key:  FZCPNRVICXFZJR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -2.8502    0.8244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4237   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8502   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7091   -0.4128    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055   -0.0003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7201   -0.4128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0055    0.8248    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4735   -0.0774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0255   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6131   -1.4046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8063   -1.2331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8502   -0.6903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4196   -2.4737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1338   -2.8861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -2.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8480   -1.6491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8498    2.4737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4214    2.4737    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1356    2.8861    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  4  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 11  9  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14  9  2  0
 12 15  1  0
  5 16  1  0
 17 16  1  0
 18 17  1  0
 19 18  1  0
 20 19  1  0
 21 20  1  0
 16 21  1  0
  2 22  1  0
 22 23  1  0
 22 24  1  0
 22 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5184609

   WAY-652848

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: 354.33

Molecular Weight (Monoisotopic): 354.1191

AlogP: 3.70

#Rotatable Bonds: 3

Polar Surface Area: 54.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 14.00

CX Basic pKa: ┄

CX LogP: 3.09

CX LogD: 3.09

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.91

Np Likeness Score: -2.21

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