SID103904227

ID: ALA2005509

PubChem CID: 49830304

Max Phase: Preclinical

Molecular Formula: C19H22ClN7O

Molecular Weight: 399.89

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CNC(=O)NC1CCC(Nc2nc(Cl)cc(-c3c[nH]c4ncccc34)n2)CC1

Standard InChI:  InChI=1S/C19H22ClN7O/c1-21-19(28)25-12-6-4-11(5-7-12)24-18-26-15(9-16(20)27-18)14-10-23-17-13(14)3-2-8-22-17/h2-3,8-12H,4-7H2,1H3,(H,22,23)(H2,21,25,28)(H,24,26,27)

Standard InChI Key:  ZGGIYFOLDBTZIL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 28 31  0  0  0  0  0  0  0  0999 V2000
   -2.9084    2.9922    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3345    4.5870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4875    2.4777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846   -0.2549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5494    3.4338    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904    3.8754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0375    3.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3965    3.6308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7846    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0396    1.8646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2695    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    3.2623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8465    2.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1015    2.8207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6165    3.7038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1686    4.3169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8715    2.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2305    3.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9755    4.1454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6784    2.7477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5895    3.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9485    4.2439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2 27  2  0
  3 12  2  0
  3 15  1  0
  4 13  1  0
  4 14  1  0
  5 15  2  0
  5 18  1  0
  6 13  2  0
  6 21  1  0
  7 15  1  0
  7 19  1  0
  8 24  1  0
  8 27  1  0
  9 27  1  0
  9 28  1  0
 10 11  1  0
 10 12  1  0
 10 14  2  0
 11 13  1  0
 11 17  2  0
 12 16  1  0
 16 18  2  0
 17 20  1  0
 19 22  1  0
 19 23  1  0
 20 21  2  0
 22 25  1  0
 23 26  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2005509

   1-(trans-4-{[4-chloro-6-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexyl)-3-methylurea

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: 399.89

Molecular Weight (Monoisotopic): 399.1574

AlogP: 3.33

#Rotatable Bonds: 4

Polar Surface Area: 107.62

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.84

CX Basic pKa: 3.60

CX LogP: 2.32

CX LogD: 2.32

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -1.29

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays