SID307072410

ID: ALA3561846

PubChem CID: 44527936

Max Phase: Preclinical

Molecular Formula: C23H24F6N6O5

Molecular Weight: 350.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(N[C@@H]3CCCNC3)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C19H22N6O.2C2HF3O2/c1-12-4-2-5-13(10-12)22-17-16-15(7-9-21-18(16)26)24-19(25-17)23-14-6-3-8-20-11-14;2*3-2(4,5)1(6)7/h2,4-5,7,9-10,14,20H,3,6,8,11H2,1H3,(H,21,26)(H2,22,23,24,25);2*(H,6,7)/t14-;;/m1../s1

Standard InChI Key:  HWXBWVHPKLHBRZ-FMOMHUKBSA-N

Molfile:  

     RDKit          2D

 41 42  0  0  0  0  0  0  0  0999 V2000
   10.8946    6.9616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   12.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    9.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    8.4962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    9.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    6.9962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8122    8.4754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   10.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   11.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802   12.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481   11.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142   12.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    9.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1462    7.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122    9.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0122    8.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062   10.0308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9062    7.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    6.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8122    9.5170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2802    5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    6.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4142    4.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5481    5.4962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6821    6.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9511   10.6862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9186    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    7.2846    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.5526    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.4186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.4186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1791    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5451    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5451    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7771    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0451    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9111    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  2  0
  2 11  1  0
  2 12  1  0
  8  3  1  1
  3 13  1  0
  4 13  1  0
  4 14  2  0
  5 13  2  0
  5 15  1  0
  6 14  1  0
  6 19  1  0
  7 18  1  0
  7 20  1  0
  8  9  1  0
  8 11  1  0
  8 27  1  0
  9 10  1  0
 10 12  1  0
 14 16  1  0
 15 16  2  0
 15 17  1  0
 16 18  1  0
 17 20  2  0
 19 21  1  0
 19 22  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 25  2  0
 28 33  1  0
 29 33  1  0
 30 33  1  0
 31 34  1  0
 32 34  2  0
 33 34  1  0
 35 40  1  0
 36 40  1  0
 37 40  1  0
 38 41  1  0
 39 41  2  0
 40 41  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: 350.43

Molecular Weight (Monoisotopic): 350.1855

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 94.73

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.13

CX Basic pKa: 9.39

CX LogP: 3.73

CX LogD: 1.76

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.58

Np Likeness Score: -1.10

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays