US9351965, 85

ID: ALA4114589

PubChem CID: 57411264

Max Phase: Preclinical

Molecular Formula: C27H26N6O3

Molecular Weight: 482.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N[C@@H]1CCC[C@](O)(Cn2ccccc2=O)C1)c1ccc2[nH]nc(-c3ccc4nccn4c3)c2c1

Standard InChI:  InChI=1S/C27H26N6O3/c34-24-5-1-2-12-33(24)17-27(36)10-3-4-20(15-27)29-26(35)18-6-8-22-21(14-18)25(31-30-22)19-7-9-23-28-11-13-32(23)16-19/h1-2,5-9,11-14,16,20,36H,3-4,10,15,17H2,(H,29,35)(H,30,31)/t20-,27-/m1/s1

Standard InChI Key:  KPFCESVPWWPWMJ-NFQMXDRXSA-N

Molfile:  

     RDKit          2D

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  2  1  1  1
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 19 20  2  0
 20 21  1  0
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 22 23  1  0
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 24 25  2  0
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 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 29  1  0
 33 34  1  0
 34 26  2  0
 25 35  1  0
 35 22  1  0
 35 36  2  0
 36 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4114589

   N-[(1R,3R)-3-hydroxy-3-[(2-oxopyridin-1-yl)methyl]cyclohexyl]-3-imidazo[1,2-a]pyridin-6-yl-1H-indazole-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: 482.54

Molecular Weight (Monoisotopic): 482.2066

AlogP: 3.14

#Rotatable Bonds: 5

Polar Surface Area: 117.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.05

CX Basic pKa: 6.04

CX LogP: 1.52

CX LogD: 1.51

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.36

Np Likeness Score: -1.19

References

1.  (2016)  Indazole derivatives useful as ERK inhibitors, 

Source

Source(1):

• BindingDB Database