SID307072521

ID: ALA3561575

PubChem CID: 44528140

Max Phase: Preclinical

Molecular Formula: C22H24F6N6O5

Molecular Weight: 338.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Nc2nc(NCCCCN)nc3cc[nH]c(=O)c23)c1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H22N6O.2C2HF3O2/c1-12-5-4-6-13(11-12)22-16-15-14(7-10-20-17(15)25)23-18(24-16)21-9-3-2-8-19;2*3-2(4,5)1(6)7/h4-7,10-11H,2-3,8-9,19H2,1H3,(H,20,25)(H2,21,22,23,24);2*(H,6,7)

Standard InChI Key:  XGOMZWRFRPWLGM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 39 39  0  0  0  0  0  0  0  0999 V2000
   10.9688    6.9621    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883    9.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204    6.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    8.4967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204    9.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   13.9967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864    8.4759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   11.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223   12.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883   10.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563   12.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864    8.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    9.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2204    7.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0864    9.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803    7.9620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9803   10.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8864    9.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883    6.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    6.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3543    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6223    5.4967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4883    4.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7563    6.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.3364    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    7.7024    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.9703    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.8364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    8.3364    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2164    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5824    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.5824    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8145    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0824    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9485    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0
  2 10  1  0
  2 13  1  0
  3 14  1  0
  3 17  1  0
  4 13  1  0
  4 14  2  0
  5 13  2  0
  5 15  1  0
  6 11  1  0
  7 16  1  0
  7 19  1  0
  8  9  1  0
  8 10  1  0
  9 11  1  0
 12 14  1  0
 12 15  2  0
 12 16  1  0
 15 18  1  0
 17 20  1  0
 17 22  2  0
 18 19  2  0
 20 21  2  0
 21 23  1  0
 21 25  1  0
 22 24  1  0
 23 24  2  0
 26 31  1  0
 27 31  1  0
 28 31  1  0
 29 32  1  0
 30 32  2  0
 31 32  1  0
 33 38  1  0
 34 38  1  0
 35 38  1  0
 36 39  1  0
 37 39  2  0
 38 39  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: 338.42

Molecular Weight (Monoisotopic): 338.1855

AlogP: 2.52

#Rotatable Bonds: 7

Polar Surface Area: 108.72

Molecular Species: BASE

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.14

CX Basic pKa: 10.20

CX LogP: 3.32

CX LogD: 0.80

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -1.12

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays