SID51089813

ID: ALA1479920

PubChem CID: 24892521

Max Phase: Preclinical

Molecular Formula: C32H31F3N6O3

Molecular Weight: 490.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)C(F)(F)F.O=C1C(Cc2ccccc2)Nc2ncnc(N3CCN(c4ccccc4)CC3)c2N1Cc1ccccc1

Standard InChI:  InChI=1S/C30H30N6O.C2HF3O2/c37-30-26(20-23-10-4-1-5-11-23)33-28-27(36(30)21-24-12-6-2-7-13-24)29(32-22-31-28)35-18-16-34(17-19-35)25-14-8-3-9-15-25;3-2(4,5)1(6)7/h1-15,22,26H,16-21H2,(H,31,32,33);(H,6,7)

Standard InChI Key:  UAUFGMOQUZAOSO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    8.3013    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5868    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1579    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.3013   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3000    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0158   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5868   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3013   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3536    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8839    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3536    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4714    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0
  2  8  1  0
  2 11  1  0
  2 13  1  0
  3  9  1  0
  3 12  1  0
  4 10  1  0
  4 16  1  0
  4 17  1  0
  5 10  1  0
  5 14  2  0
  6  9  2  0
  6 14  1  0
  7 20  1  0
  7 21  1  0
  7 22  1  0
  8  9  1  0
  8 10  2  0
 11 12  1  0
 12 15  1  0
 13 18  1  0
 15 19  1  0
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 17 21  1  0
 18 23  2  0
 18 24  1  0
 19 25  2  0
 19 26  1  0
 22 27  2  0
 22 28  1  0
 23 29  1  0
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 25 32  1  0
 26 33  2  0
 27 35  1  0
 28 36  2  0
 29 31  2  0
 30 31  1  0
 32 34  2  0
 33 34  1  0
 35 37  2  0
 36 37  1  0
 38 43  1  0
 39 43  1  0
 40 43  1  0
 41 44  2  0
 42 44  1  0
 43 44  1  0
M  END

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: 490.61

Molecular Weight (Monoisotopic): 490.2481

AlogP: 4.37

#Rotatable Bonds: 6

Polar Surface Area: 64.60

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.98

CX Basic pKa: 6.27

CX LogP: 5.31

CX LogD: 5.28

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -0.69

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays