methyl-2-(5-(2-(benzo[d]oxazol-2-ylamino)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyrimidine-5-carboxamido)-1,3,4-thiadiazol-2-yl)acetate

ID: ALA5084217

PubChem CID: 156899018

Max Phase: Preclinical

Molecular Formula: C24H20ClN7O4S

Molecular Weight: 537.99

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cc1nnc(NC(=O)C2=C(C)NC(Nc3nc4ccccc4o3)=NC2c2ccccc2Cl)s1

Standard InChI:  InChI=1S/C24H20ClN7O4S/c1-12-19(21(34)29-24-32-31-17(37-24)11-18(33)35-2)20(13-7-3-4-8-14(13)25)28-22(26-12)30-23-27-15-9-5-6-10-16(15)36-23/h3-10,20H,11H2,1-2H3,(H,29,32,34)(H2,26,27,28,30)

Standard InChI Key:  WHKBSNWEPKITDE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   12.0332   -7.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0332   -6.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0466   -6.0833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -6.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -7.8376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0490   -8.4216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0490   -9.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0626  -10.1771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0761   -9.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   17.1030   -9.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.1031   -8.4218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   18.2435   -8.0671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9111   -8.9941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.2133   -9.9408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   12.0355  -11.3473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0221  -11.9325    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8864  -10.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1545   -8.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9856   -8.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4059   -9.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9912  -10.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1573  -10.9538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
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  5  4  1  0
  6  5  2  0
  7  6  1  0
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  8  7  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
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 13 14  1  0
 14 15  2  0
 16 15  1  0
 12 16  2  0
 14 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 10 22  2  0
 23  9  2  0
 23 24  1  0
 25 23  1  0
 26 25  1  0
 26 27  1  0
 27 28  1  0
 29 28  2  0
 30 29  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 35 34  1  0
 35 30  2  0
 36 35  1  0
 36 28  1  0
 37 26  2  0
 37  8  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5084217

   ---

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: 537.99

Molecular Weight (Monoisotopic): 537.0986

AlogP: 4.07

#Rotatable Bonds: 6

Polar Surface Area: 143.63

Molecular Species: NEUTRAL

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.82

CX Basic pKa: 4.10

CX LogP: 3.56

CX LogD: 2.95

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.47

References

1.  (2021)  Galactokinase inhibitors, 

Source

Source(1):

• Patent Bioactivity Data