N-((1-(6-(4-amino-3-methoxyphenyl)isothiazolo[4,3-b]pyridin-3-yl)piperidin-3-yl)methyl)-3-methylbutanamide

ID: ALA4760106

PubChem CID: 162658123

Max Phase: Preclinical

Molecular Formula: C24H31N5O2S

Molecular Weight: 453.61

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cc(-c2cnc3c(N4CCCC(CNC(=O)CC(C)C)C4)snc3c2)ccc1N

Standard InChI:  InChI=1S/C24H31N5O2S/c1-15(2)9-22(30)26-12-16-5-4-8-29(14-16)24-23-20(28-32-24)10-18(13-27-23)17-6-7-19(25)21(11-17)31-3/h6-7,10-11,13,15-16H,4-5,8-9,12,14,25H2,1-3H3,(H,26,30)

Standard InChI Key:  CBVPZTYCOWBASZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    0.6865  -15.3243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3986  -15.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3944  -13.2711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1009  -12.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0243  -14.0923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5280  -15.3251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9733  -18.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7721  -19.1274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3210  -18.5207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0712  -17.7399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1198  -18.6934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6687  -18.0880    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4674  -18.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0163  -17.6553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7172  -19.0388    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3640  -17.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  1  9  1  0
 10 11  2  0
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 19 20  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 16 19  1  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  2  0
 28 30  1  0
 30 31  1  0
 30 32  1  0
 11  4  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4760106

   ---

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: 453.61

Molecular Weight (Monoisotopic): 453.2198

AlogP: 4.33

#Rotatable Bonds: 7

Polar Surface Area: 93.37

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.74

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.52

Np Likeness Score: -1.00

References

1. Martinez-Gualda B,Saul S,Froeyen M,Schols D,Herdewijn P,Einav S,De Jonghe S.  (2021)  Discovery of 3-phenyl- and 3-N-piperidinyl-isothiazolo[4,3-b]pyridines as highly potent inhibitors of cyclin G-associated kinase.,  213  [PMID:33497888] [10.1016/j.ejmech.2021.113158]

Source

Source(1):

• Scientific Literature