SID124756641

ID: ALA2028107

Cas Number: 1179446-52-6

PubChem CID: 18584688

Max Phase: Preclinical

Molecular Formula: C22H27ClN6O

Molecular Weight: 390.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Nc2nc(Nc3ccc(OC)cc3)nc(N3CCCC3)n2)cc1.Cl

Standard InChI:  InChI=1S/C22H26N6O.ClH/c1-3-16-6-8-17(9-7-16)23-20-25-21(24-18-10-12-19(29-2)13-11-18)27-22(26-20)28-14-4-5-15-28;/h6-13H,3-5,14-15H2,1-2H3,(H2,23,24,25,26,27);1H

Standard InChI Key:  VHKZADOTCMTWQA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 30 32  0  0  0  0  0  0  0  0999 V2000
    8.6695   -1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.0268    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.7893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.2732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0501   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7153   -2.5118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7952   -3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9702   -3.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.6857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.9232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.5107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    3.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    4.1607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0
  1 28  1  0
  2  8  1  0
  2 13  1  0
  2 14  1  0
  3  8  2  0
  3  9  1  0
  4  8  1  0
  4 10  2  0
  5  9  2  0
  5 10  1  0
  6  9  1  0
  6 11  1  0
  7 10  1  0
  7 12  1  0
 11 17  2  0
 11 18  1  0
 12 19  2  0
 12 20  1  0
 13 15  1  0
 14 16  1  0
 15 16  1  0
 17 22  1  0
 18 23  2  0
 19 25  1  0
 20 26  2  0
 21 22  2  0
 21 23  1  0
 24 25  2  0
 24 26  1  0
 24 27  1  0
 27 29  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: 390.49

Molecular Weight (Monoisotopic): 390.2168

AlogP: 4.53

#Rotatable Bonds: 7

Polar Surface Area: 75.20

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.19

CX Basic pKa: 6.07

CX LogP: 6.09

CX LogD: 6.07

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.61

Np Likeness Score: -1.19

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays