US9023865, 12

ID: ALA3703712

PubChem CID: 71555314

Max Phase: Preclinical

Molecular Formula: C19H17N7O

Molecular Weight: 359.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2n[nH]c3cc(NC(=O)NCc4ccncc4)ncc23)ccn1

Standard InChI:  InChI=1S/C19H17N7O/c1-12-8-14(4-7-21-12)18-15-11-22-17(9-16(15)25-26-18)24-19(27)23-10-13-2-5-20-6-3-13/h2-9,11H,10H2,1H3,(H,25,26)(H2,22,23,24,27)

Standard InChI Key:  CEPNWGUQPUNGPA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   -1.1395   -7.7360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4233   -6.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3384   -5.5341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6928   -4.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1327   -3.6551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2175   -4.6910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8628   -6.1485    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3114   -2.9665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8032   -3.1233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4133   -1.7530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0031    3.0008    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3039    3.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3421    3.1476    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3070    5.2502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6078    5.9988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6109    7.4996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    8.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9100    9.7496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6110   10.4997    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    9.7497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3119    8.2497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  4  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 13 25  2  0
 25 26  1  0
 26 27  2  0
 27  8  1  0
 27 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3703712

   1-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(pyridin-4-ylmethyl)urea

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: 359.39

Molecular Weight (Monoisotopic): 359.1495

AlogP: 3.05

#Rotatable Bonds: 4

Polar Surface Area: 108.48

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: 5.21

CX LogP: 1.25

CX LogD: 1.25

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.52

Np Likeness Score: -1.66

References

1.  (2015)  Compounds that are ERK inhibitors, 

Source

Source(1):

• BindingDB Database