SID74373544

ID: ALA2001888

PubChem CID: 53313088

Max Phase: Preclinical

Molecular Formula: C26H27BrF3N7O3

Molecular Weight: 508.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC1Nc2ncnc(N3CCN(c4ccccn4)CC3)c2N(Cc2ccc(Br)cc2)C1=O.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C24H26BrN7O.C2HF3O2/c1-2-19-24(33)32(15-17-6-8-18(25)9-7-17)21-22(29-19)27-16-28-23(21)31-13-11-30(12-14-31)20-5-3-4-10-26-20;3-2(4,5)1(6)7/h3-10,16,19H,2,11-15H2,1H3,(H,27,28,29);(H,6,7)

Standard InChI Key:  LXGWSZVHRVLKAI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 40 43  0  0  0  0  0  0  0  0999 V2000
    6.0892    0.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642   -0.8250    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0267    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2642    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4392    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0960   -1.3625    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    1.1125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    1.1125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    0.2875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    2.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    1.5250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    2.7625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -1.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -2.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908    1.1125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    1.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    2.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -2.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9526   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671    0.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816    2.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6671   -1.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3816   -0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -2.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4763   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -3.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1908   -3.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0
  2  6  1  0
  3  6  1  0
  4  7  2  0
  5  7  1  0
  6  7  1  0
  8 36  1  0
  9 20  2  0
 10 17  1  0
 10 20  1  0
 10 22  1  0
 11 18  1  0
 11 24  1  0
 11 25  1  0
 12 19  1  0
 12 21  1  0
 13 18  1  0
 13 23  2  0
 14 19  2  0
 14 23  1  0
 15 28  1  0
 15 29  1  0
 15 30  1  0
 16 30  1  0
 16 38  2  0
 17 18  2  0
 17 19  1  0
 20 21  1  0
 21 27  1  0
 22 26  1  0
 24 28  1  0
 25 29  1  0
 26 31  2  0
 26 32  1  0
 27 33  1  0
 30 37  2  0
 31 34  1  0
 32 35  2  0
 34 36  2  0
 35 36  1  0
 37 39  1  0
 38 40  1  0
 39 40  2  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: 508.42

Molecular Weight (Monoisotopic): 507.1382

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 77.49

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.65

CX LogP: 4.32

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.56

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays