2-[(1R)-1-fluoroethyl]-5-[[6-(4-methoxypyrrolo[2,1-f][1,2,4]triazin-5-yl)-2-methyl-imidazo[4,5-b]pyridin-1-yl]methyl]-1,3,4-oxadiazole

ID: ALA5202010

PubChem CID: 138522180

Max Phase: Preclinical

Molecular Formula: C19H17FN8O2

Molecular Weight: 408.40

Names and Identifiers

Canonical SMILES:  COc1ncnn2ccc(-c3cnc4nc(C)n(Cc5nnc([C@@H](C)F)o5)c4c3)c12

Standard InChI:  InChI=1S/C19H17FN8O2/c1-10(20)18-26-25-15(30-18)8-27-11(2)24-17-14(27)6-12(7-21-17)13-4-5-28-16(13)19(29-3)22-9-23-28/h4-7,9-10H,8H2,1-3H3/t10-/m1/s1

Standard InChI Key:  OENNTZBJPRRGFL-SNVBAGLBSA-N

Molfile:  

 
     RDKit          2D

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   -0.7103   -1.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4267   -0.8029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845   -1.0542    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7845    0.2809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9144    2.0184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1278    1.2217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4361    0.7725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2275    1.2584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1496   -0.6817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9565   -0.8532    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2535    0.5441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5665   -1.2649    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA5202010

   ---

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: 408.40

Molecular Weight (Monoisotopic): 408.1459

AlogP: 2.92

#Rotatable Bonds: 5

Polar Surface Area: 109.05

Molecular Species: NEUTRAL

HBA: 10

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.09

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -1.60

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