SID87692454

ID: ALA1730657

PubChem CID: 44631797

Max Phase: Preclinical

Molecular Formula: C20H20F3N3O4

Molecular Weight: 309.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN(C)CCNC(=O)c1cc(-c2ccco2)nc2ccccc12.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C18H19N3O2.C2HF3O2/c1-21(2)10-9-19-18(22)14-12-16(17-8-5-11-23-17)20-15-7-4-3-6-13(14)15;3-2(4,5)1(6)7/h3-8,11-12H,9-10H2,1-2H3,(H,19,22);(H,6,7)

Standard InChI Key:  SDNLNXDPRZLEMW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 31  0  0  0  0  0  0  0  0999 V2000
    3.8520   -0.1979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -1.3585    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202    0.7040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1781   -0.1210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -0.5335    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    0.7040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3202   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6057   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    1.1165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5195   -1.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4636    1.9415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7491    2.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -0.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125   -1.5255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8925   -0.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6070   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0359   -0.1210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3215   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1786    0.0000    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
    0.3536   -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  1  0
  1 18  1  0
  2 12  2  0
  3  8  2  0
  3  9  1  0
  4 12  1  0
  4 20  1  0
  5 21  1  0
  5 22  1  0
  5 23  1  0
  6  7  2  0
  6  8  1  0
  6 13  1  0
  7 10  1  0
  7 12  1  0
  8 14  1  0
  9 10  2  0
  9 11  1  0
 11 15  2  0
 13 16  2  0
 14 17  2  0
 15 19  1  0
 16 17  1  0
 18 19  2  0
 20 21  1  0
 24 29  1  0
 25 29  1  0
 26 29  1  0
 27 30  2  0
 28 30  1  0
 29 30  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: 309.37

Molecular Weight (Monoisotopic): 309.1477

AlogP: 2.79

#Rotatable Bonds: 5

Polar Surface Area: 58.37

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.51

CX LogP: 2.32

CX LogD: 1.18

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.79

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays