SID124756640

ID: ALA2028094

Cas Number: 1179480-98-8

PubChem CID: 18580283

Max Phase: Preclinical

Molecular Formula: C22H27ClN6O2

Molecular Weight: 406.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(Nc2nc(Nc3cccc(OC)c3)nc(N3CCOCC3)n2)cc1.Cl

Standard InChI:  InChI=1S/C22H26N6O2.ClH/c1-3-16-7-9-17(10-8-16)23-20-25-21(24-18-5-4-6-19(15-18)29-2)27-22(26-20)28-11-13-30-14-12-28;/h4-10,15H,3,11-14H2,1-2H3,(H2,23,24,25,26,27);1H

Standard InChI Key:  JPZNCMQARVVZIU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 33  0  0  0  0  0  0  0  0999 V2000
    4.3827   -3.6850    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6695    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -2.0350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -0.7975    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8116    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3827   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    1.2650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -2.4475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5261   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    1.6775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682   -3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0972   -3.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    2.9150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2406   -1.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9551   -0.7975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6682    2.5025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    3.7400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3840    0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2393    4.1525    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 22  1  0
  2 18  1  0
  2 29  1  0
  3  9  1  0
  3 14  1  0
  3 15  1  0
  4  9  2  0
  4 10  1  0
  5  9  1  0
  5 11  2  0
  6 10  2  0
  6 11  1  0
  7 10  1  0
  7 12  1  0
  8 11  1  0
  8 13  1  0
 12 16  2  0
 12 17  1  0
 13 19  2  0
 13 20  1  0
 14 21  1  0
 15 22  1  0
 16 18  1  0
 17 24  2  0
 18 25  2  0
 19 26  1  0
 20 27  2  0
 23 26  2  0
 23 27  1  0
 23 28  1  0
 24 25  1  0
 28 30  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: 406.49

Molecular Weight (Monoisotopic): 406.2117

AlogP: 3.77

#Rotatable Bonds: 7

Polar Surface Area: 84.43

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.46

CX Basic pKa: 5.88

CX LogP: 5.46

CX LogD: 5.45

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.55

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays