SID144204067

ID: ALA1083384

Max Phase: Preclinical

Molecular Formula: C27H22Cl2N4

Molecular Weight: 473.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)/N=c1/cc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2cc1Nc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C27H22Cl2N4/c1-17(2)30-24-16-27-25(15-23(24)31-20-11-7-18(28)8-12-20)32-22-5-3-4-6-26(22)33(27)21-13-9-19(29)10-14-21/h3-17,31H,1-2H3/b30-24-

Standard InChI Key:  WDQPAMHFFCXSNU-KRUMMXJUSA-N

Molfile:  

     RDKit          2D

 33 37  0  0  0  0  0  0  0  0999 V2000
   12.3366  -12.4089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0555  -12.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0617  -11.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3490  -10.7589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6300  -11.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9215  -10.7482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2025  -11.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4898  -10.7374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7708  -11.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7646  -11.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4774  -12.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1963  -11.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9090  -12.3981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.6238  -11.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7641  -12.4197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7765  -10.7697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4830  -12.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4893  -11.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2082  -10.7805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9277   -9.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6425   -9.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6487   -8.6911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9401   -8.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2212   -8.6804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2150   -9.5053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9464   -7.4483    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.7579  -13.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0431  -13.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0369  -14.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7454  -14.8946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4644  -14.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4706  -13.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7392  -15.7196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
  7 12  2  0
 12 13  1  0
 13 14  2  0
  5 14  1  0
  1 14  1  0
  2 15  1  0
 17 18  1  0
 18 19  1  0
 16 18  1  0
  3 16  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 20 25  2  0
 23 26  1  0
  6 20  1  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 27 32  2  0
 30 33  1  0
 15 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083384

   ---

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: 473.41

Molecular Weight (Monoisotopic): 472.1222

AlogP: 7.49

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 6.63

CX LogP: 7.30

CX LogD: 7.24

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.87

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays