US9242981, 76

ID: ALA4114970

PubChem CID: 89654496

Max Phase: Preclinical

Molecular Formula: C28H31N7O2

Molecular Weight: 497.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1onc(-c2ccccc2)c1CN1CCC[C@@H](NC(=O)N2CCc3[nH]nc(-c4ccncc4)c3C2)C1

Standard InChI:  InChI=1S/C28H31N7O2/c1-19-23(27(33-37-19)20-6-3-2-4-7-20)17-34-14-5-8-22(16-34)30-28(36)35-15-11-25-24(18-35)26(32-31-25)21-9-12-29-13-10-21/h2-4,6-7,9-10,12-13,22H,5,8,11,14-18H2,1H3,(H,30,36)(H,31,32)/t22-/m1/s1

Standard InChI Key:  WDSSEDSIAVGFIO-JOCHJYFZSA-N

Molfile:  

     RDKit          2D

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 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
  5 32  1  0
 32 33  2  0
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 34 35  2  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4114970

   N-[(3R)-1-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl]-3-pyridin-4-yl-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide

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: 497.60

Molecular Weight (Monoisotopic): 497.2539

AlogP: 4.17

#Rotatable Bonds: 5

Polar Surface Area: 103.18

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.93

CX Basic pKa: 7.72

CX LogP: 2.69

CX LogD: 2.20

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.43

Np Likeness Score: -1.84

References

1.  (2016)  Fused pyrazole derivatives as novel ERK inhibitors, 

Source

Source(1):

• BindingDB Database