US9351965, 74

ID: ALA4115351

PubChem CID: 57411034

Max Phase: Preclinical

Molecular Formula: C27H27N7O2

Molecular Weight: 481.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5ncc6ccncc65)C4)cc23)ccn1

Standard InChI:  InChI=1S/C27H27N7O2/c1-17-11-18(7-10-29-17)25-22-12-19(4-5-23(22)32-33-25)26(35)31-21-3-2-8-27(36,13-21)16-34-24-15-28-9-6-20(24)14-30-34/h4-7,9-12,14-15,21,36H,2-3,8,13,16H2,1H3,(H,31,35)(H,32,33)/t21-,27-/m1/s1

Standard InChI Key:  IWQJZQDKQPYMKC-JIPXPUAJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4115351

   N-[(1R,3R)-3-hydroxy-3-(pyrazolo[3,4-c]pyridin-1-ylmethyl)cyclohexyl]-3-(2-methylpyridin-4-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: 481.56

Molecular Weight (Monoisotopic): 481.2226

AlogP: 3.78

#Rotatable Bonds: 5

Polar Surface Area: 121.61

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.17

CX Basic pKa: 4.38

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.35

Np Likeness Score: -1.00

References

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

Source

Source(1):

• BindingDB Database