SID24791496

ID: ALA3198618

PubChem CID: 135433224

Max Phase: Preclinical

Molecular Formula: C18H18N4O3

Molecular Weight: 338.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCn1c(C)nc2cc(C(=O)N/N=C/c3cccc(O)c3O)ccc21

Standard InChI:  InChI=1S/C18H18N4O3/c1-3-22-11(2)20-14-9-12(7-8-15(14)22)18(25)21-19-10-13-5-4-6-16(23)17(13)24/h4-10,23-24H,3H2,1-2H3,(H,21,25)/b19-10+

Standard InChI Key:  LSKQZPPTIRKPAD-VXLYETTFSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   -3.6319    2.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1073   -0.5166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4547    0.8175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9153    0.7255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2216    1.4644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6217    1.4865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1855   -2.6254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8215    1.4422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1155    0.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7889    0.0269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4196    1.4245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5151    0.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8318    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4298    2.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1359    3.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3606   -2.8684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0
  2 18  1  0
  3 20  1  0
  4  8  1  0
  4 10  1  0
  4 16  1  0
  5  9  1  0
  5 10  2  0
  6  7  1  0
  6 15  1  0
  7 21  2  0
  8  9  1  0
  8 13  2  0
  9 12  2  0
 10 19  1  0
 11 12  1  0
 11 14  2  0
 11 15  1  0
 13 14  1  0
 16 25  1  0
 17 18  1  0
 17 21  1  0
 17 22  2  0
 18 20  2  0
 20 23  1  0
 22 24  1  0
 23 24  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3198618

   ---

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: 338.37

Molecular Weight (Monoisotopic): 338.1379

AlogP: 2.54

#Rotatable Bonds: 4

Polar Surface Area: 99.74

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.79

CX Basic pKa: 4.97

CX LogP: 2.35

CX LogD: 2.33

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.39

Np Likeness Score: -1.76

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays