SID26755530

ID: ALA1570810

PubChem CID: 2877005

Max Phase: Preclinical

Molecular Formula: C22H25N3O2

Molecular Weight: 363.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)NC(c1ccc(N(C)C)cc1)c1ccc2cccnc2c1O

Standard InChI:  InChI=1S/C22H25N3O2/c1-14(2)22(27)24-19(16-7-10-17(11-8-16)25(3)4)18-12-9-15-6-5-13-23-20(15)21(18)26/h5-14,19,26H,1-4H3,(H,24,27)

Standard InChI Key:  ZMPRXGIKEBLOJN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 29  0  0  0  0  0  0  0  0999 V2000
    0.1130  -10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709  -10.6017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564   -9.3642    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -9.7767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419  -13.0767    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419   -9.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -9.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419  -10.6017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1130   -8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564  -11.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275  -11.0142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -8.1267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -9.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419  -12.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564  -11.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275  -11.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0304   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -9.3642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -8.5392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3998   -9.7767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2564  -13.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8275  -13.4892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0
  2 17  2  0
  3  7  1  0
  3 17  1  0
  4  9  2  0
  4 21  1  0
  5 18  1  0
  5 26  1  0
  5 27  1  0
  6  7  1  0
  6  8  2  0
  6 12  1  0
  7 11  1  0
  8  9  1  0
  9 10  1  0
 10 13  1  0
 10 16  2  0
 11 14  2  0
 11 15  1  0
 12 13  2  0
 14 19  1  0
 15 20  2  0
 16 22  1  0
 17 23  1  0
 18 19  2  0
 18 20  1  0
 21 22  2  0
 23 24  1  0
 23 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1570810

   N-{[4-(Dimethylamino)phenyl](8-hydroxyquinolin-7-YL)methyl}-2-methylpropanamide

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: 363.46

Molecular Weight (Monoisotopic): 363.1947

AlogP: 3.87

#Rotatable Bonds: 5

Polar Surface Area: 65.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.53

CX Basic pKa: 4.97

CX LogP: 3.91

CX LogD: 3.87

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.72

Np Likeness Score: -1.04

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays