N-(4-((1H-1,2,4-triazol-1-yl)methyl)phenyl)-2-(4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamide

ID: ALA4778575

PubChem CID: 162662056

Max Phase: Preclinical

Molecular Formula: C22H20N4O3

Molecular Weight: 388.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(C)c(CC(=O)Nc3ccc(Cn4cncn4)cc3)c(=O)oc2c1

Standard InChI:  InChI=1S/C22H20N4O3/c1-14-3-8-18-15(2)19(22(28)29-20(18)9-14)10-21(27)25-17-6-4-16(5-7-17)11-26-13-23-12-24-26/h3-9,12-13H,10-11H2,1-2H3,(H,25,27)

Standard InChI Key:  UQSKZKPXXVOXCZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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    3.5634  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2714  -14.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9811  -13.8569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9782  -13.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696  -12.6290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6894  -14.2644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8567  -12.6295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1491  -13.0382    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4012  -12.7058    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8545  -13.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2633  -14.0209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625  -13.8507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965  -13.8547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1048  -14.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3952  -13.0375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8119  -13.8525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5169  -14.2643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5166  -12.6309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8055  -13.0388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2248  -13.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2218  -13.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9266  -14.2666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6348  -13.8602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6339  -13.0402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9285  -12.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0967  -12.6320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5148  -15.0815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3410  -12.6306    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
  4  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  7 14  1  0
 14 15  1  0
 14 16  2  0
 15 17  1  0
 17 18  2  0
 17 20  1  0
 18 22  1  0
 21 19  1  0
 19 20  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 21  1  0
 20 27  2  0
 18 28  1  0
 25 29  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4778575

   ---

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: 388.43

Molecular Weight (Monoisotopic): 388.1535

AlogP: 3.23

#Rotatable Bonds: 5

Polar Surface Area: 90.02

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.96

CX Basic pKa: 2.00

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.53

Np Likeness Score: -1.66

References

1. Hou X,Sun JP,Ge L,Liang X,Li K,Zhang Y,Fang H.  (2020)  Inhibition of striatal-enriched protein tyrosine phosphatase by targeting computationally revealed cryptic pockets.,  190  [PMID:32078861] [10.1016/j.ejmech.2020.112131]

Source

Source(1):

• Scientific Literature