SID162403667

ID: ALA3187013

PubChem CID: 52995696

Max Phase: Preclinical

Molecular Formula: C19H23ClN4O3

Molecular Weight: 354.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(OC)c(Nc2nc(NCCCO)c3ccccc3n2)c1.Cl

Standard InChI:  InChI=1S/C19H22N4O3.ClH/c1-25-13-8-9-17(26-2)16(12-13)22-19-21-15-7-4-3-6-14(15)18(23-19)20-10-5-11-24;/h3-4,6-9,12,24H,5,10-11H2,1-2H3,(H2,20,21,22,23);1H

Standard InChI Key:  IUGSZXMLAKNZSV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 28  0  0  0  0  0  0  0  0999 V2000
   -6.5071   -3.0146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2955   -5.9911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8729    7.2115    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9091   -1.5019    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2907    2.9981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -3.0027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2030   -3.7575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6050   -3.7481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5995   -5.2481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1976   -5.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8958   -6.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870    3.7544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5432   -3.6199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5812    5.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2593   -5.3859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8775    6.0115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3534    0.5301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0
  1 23  1  0
  2 17  1  0
  2 25  1  0
  3 26  1  0
  4  9  2  0
  4 11  1  0
  5 10  1  0
  5 11  2  0
  6 11  1  0
  6 12  1  0
  7 10  1  0
  7 22  1  0
  8  9  1  0
  8 10  2  0
  8 14  1  0
  9 15  1  0
 12 13  1  0
 12 16  2  0
 13 18  2  0
 14 19  2  0
 15 20  2  0
 16 17  1  0
 17 21  2  0
 18 21  1  0
 19 20  1  0
 22 24  1  0
 24 26  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: 354.41

Molecular Weight (Monoisotopic): 354.1692

AlogP: 3.18

#Rotatable Bonds: 8

Polar Surface Area: 88.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.56

CX Basic pKa: 4.32

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.54

Np Likeness Score: -1.11

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays