SID17413473

ID: ALA1794141

PubChem CID: 2918492

Max Phase: Preclinical

Molecular Formula: C23H18F3N3O6

Molecular Weight: 489.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)C2C(c3ccc(-c4ccccc4[N+](=O)[O-])o3)NC(=O)NC2(O)C(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H18F3N3O6/c1-12-6-8-13(9-7-12)20(30)18-19(27-21(31)28-22(18,32)23(24,25)26)17-11-10-16(35-17)14-4-2-3-5-15(14)29(33)34/h2-11,18-19,32H,1H3,(H2,27,28,31)

Standard InChI Key:  QROPNDQWOQPCBZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    0.4972   -2.1679    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0889   -2.6227    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2647   -1.9639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9026    1.2710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3136   -0.3536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4533   -0.6761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7134    2.9934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    1.7559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1479   -0.0949    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9990    2.5809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6793   -2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9847   -1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    2.9934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0148   -3.1958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3202   -2.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8353   -3.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8556    3.8184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5700    4.2309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1709   -4.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0
  2 16  1  0
  3 16  1  0
  4 13  1  0
  5 18  1  0
  5 21  1  0
  6 17  2  0
  7 19  2  0
  8 12  1  0
  9 12  2  0
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 11 15  1  0
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 12 27  1  0
 13 14  1  0
 13 16  1  0
 14 15  1  0
 14 17  1  0
 15 18  1  0
 17 20  1  0
 18 22  2  0
 20 25  2  0
 20 26  1  0
 21 23  1  0
 21 24  2  0
 22 24  1  0
 23 27  1  0
 23 28  2  0
 25 29  1  0
 26 30  2  0
 27 32  2  0
 28 33  1  0
 29 31  2  0
 30 31  1  0
 31 35  1  0
 32 34  1  0
 33 34  2  0
M  CHG  2   8  -1  12   1
M  END

Alternative Forms

1. Parent:

   

   ALA1794141

   4-hydroxy-5-(4-methylbenzoyl)-6-[5-(2-nitrophenyl)-2-furyl]-4-(trifluoromethyl)tetrahydro-2(1H)-pyrimidinone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 489.41

Molecular Weight (Monoisotopic): 489.1148

AlogP: 4.27

#Rotatable Bonds: 5

Polar Surface Area: 134.71

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.16

CX Basic pKa: ┄

CX LogP: 4.02

CX LogD: 4.02

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -0.94

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays