US9023865, 3

ID: ALA3703705

PubChem CID: 71555168

Max Phase: Preclinical

Molecular Formula: C26H28FN7O2

Molecular Weight: 489.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cccc(F)c1CN1CCC[C@H](NC(=O)Nc2cc3[nH]nc(-c4ccnc(C)c4)c3cn2)C1

Standard InChI:  InChI=1S/C26H28FN7O2/c1-16-11-17(8-9-28-16)25-19-13-29-24(12-22(19)32-33-25)31-26(35)30-18-5-4-10-34(14-18)15-20-21(27)6-3-7-23(20)36-2/h3,6-9,11-13,18H,4-5,10,14-15H2,1-2H3,(H,32,33)(H2,29,30,31,35)/t18-/m0/s1

Standard InChI Key:  QVXUHZBHADDLFR-SFHVURJKSA-N

Molfile:  

     RDKit          2D

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    7.7825   -6.0168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5844   -7.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3115    2.9665    0.0000 N   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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8813    1.4408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    2.4739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4015    2.0523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6713   -0.4410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551   -1.6070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2318   -0.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -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 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9  3  1  0
  9 10  1  0
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 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 11  1  0
 15 17  1  6
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 31 33  2  0
 33 27  1  0
 26 34  1  0
 34 23  2  0
 34 35  1  0
 35 36  2  0
 36 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3703705

   1-[(3S)-1-[(2-fluoro-6-methoxyphenyl)methyl]piperidin-3-yl]-3-[3-(2-methylpyridin-4-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]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: 489.56

Molecular Weight (Monoisotopic): 489.2289

AlogP: 4.26

#Rotatable Bonds: 6

Polar Surface Area: 108.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.38

CX Basic pKa: 6.61

CX LogP: 2.94

CX LogD: 2.87

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.77

References

1.  (2015)  Compounds that are ERK inhibitors, 

Source

Source(1):

• BindingDB Database