SID307072628

ID: ALA3560310

PubChem CID: 44528330

Max Phase: Preclinical

Molecular Formula: C21H21F6N7O6

Molecular Weight: 353.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCNc1nc(Nc2cccc(C(N)=O)c2)c2c(=O)[nH]ccc2n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C17H19N7O2.2C2HF3O2/c18-6-2-7-21-17-23-12-5-8-20-16(26)13(12)15(24-17)22-11-4-1-3-10(9-11)14(19)25;2*3-2(4,5)1(6)7/h1,3-5,8-9H,2,6-7,18H2,(H2,19,25)(H,20,26)(H2,21,22,23,24);2*(H,6,7)

Standard InChI Key:  JJHQMDWQVKKXJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 40 40  0  0  0  0  0  0  0  0999 V2000
   11.7609    6.9618    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    7.9964    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804    9.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    6.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    8.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    9.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6785    8.4756    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484   12.9964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6824    6.4964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804   10.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8785    8.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144   11.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0125    7.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8785    9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    9.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144   12.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7725    7.9618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7725   10.0311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6785    9.5172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1465    5.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    6.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2804    4.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4144    5.4964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5484    6.9964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.9912    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3660    7.3572    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.3660    5.6252    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5981    6.4912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    7.9912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8660    6.4912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    6.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6123    0.3660    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9784    1.7320    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.9784    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2104    0.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4784    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3444    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0
  2 26  2  0
  3 10  1  0
  3 15  1  0
  4 13  1  0
  4 18  1  0
  5 13  2  0
  5 15  1  0
  6 14  1  0
  6 15  2  0
  7 17  1  0
  7 20  1  0
  8 16  1  0
  9 26  1  0
 10 12  1  0
 11 13  1  0
 11 14  2  0
 11 17  1  0
 12 16  1  0
 14 19  1  0
 18 21  1  0
 18 22  2  0
 19 20  2  0
 21 23  2  0
 22 24  1  0
 23 25  1  0
 23 26  1  0
 24 25  2  0
 27 32  1  0
 28 32  1  0
 29 32  1  0
 30 33  1  0
 31 33  2  0
 32 33  1  0
 34 39  1  0
 35 39  1  0
 36 39  1  0
 37 40  1  0
 38 40  2  0
 39 40  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: 353.39

Molecular Weight (Monoisotopic): 353.1600

AlogP: 0.92

#Rotatable Bonds: 7

Polar Surface Area: 151.81

Molecular Species: BASE

HBA: 7

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 7

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.13

CX Basic pKa: 9.82

CX LogP: 1.23

CX LogD: -1.10

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.14

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays