US9351965, 67

ID: ALA4114964

PubChem CID: 57410908

Max Phase: Preclinical

Molecular Formula: C29H27F3N6O2

Molecular Weight: 548.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(-c2n[nH]c3ccc(C(=O)N[C@@H]4CCC[C@](O)(Cn5c(C(F)(F)F)nc6ccccc65)C4)cc23)ccn1

Standard InChI:  InChI=1S/C29H27F3N6O2/c1-17-13-18(10-12-33-17)25-21-14-19(8-9-22(21)36-37-25)26(39)34-20-5-4-11-28(40,15-20)16-38-24-7-3-2-6-23(24)35-27(38)29(30,31)32/h2-3,6-10,12-14,20,40H,4-5,11,15-16H2,1H3,(H,34,39)(H,36,37)/t20-,28-/m1/s1

Standard InChI Key:  UFGJCKRJQAOQOP-PIIWDFAUSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4114964

   N-[(1R,3R)-3-hydroxy-3-[[2-(trifluoromethyl)benzimidazol-1-yl]methyl]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: 548.57

Molecular Weight (Monoisotopic): 548.2148

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 108.72

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.18

CX Basic pKa: 4.37

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 5

Heavy Atoms: 40

QED Weighted: 0.27

Np Likeness Score: -1.06

References

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

Source

Source(1):

• BindingDB Database