3-benzyl-3-methyl-5-(1-methyl-1H-pyrazol-4-yl)indolin-2-one

ID: ALA4475294

PubChem CID: 155537652

Max Phase: Preclinical

Molecular Formula: C20H19N3O

Molecular Weight: 317.39

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cn1cc(-c2ccc3c(c2)C(C)(Cc2ccccc2)C(=O)N3)cn1

Standard InChI:  InChI=1S/C20H19N3O/c1-20(11-14-6-4-3-5-7-14)17-10-15(16-12-21-23(2)13-16)8-9-18(17)22-19(20)24/h3-10,12-13H,11H2,1-2H3,(H,22,24)

Standard InChI Key:  PXFSEAGTJRSUCG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
   10.9783  -21.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4552  -21.9784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4630  -20.6584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2389  -20.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2334  -21.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9385  -22.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6496  -21.7377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6512  -20.9159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9455  -20.5072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1611  -21.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3587  -20.5078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1047  -20.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6525  -20.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.2450  -19.5265    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.4454  -19.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4651  -20.3217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718  -19.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8794  -20.0748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0908  -19.2855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8792  -19.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0908  -18.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5126  -17.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7199  -17.9260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5120  -18.7141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  5  1  0
  4  3  1  0
  3  1  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  2  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
  8 11  1  0
 13 16  1  0
  3 17  1  0
  3 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4475294

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 317.39

Molecular Weight (Monoisotopic): 317.1528

AlogP: 3.54

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: 1.83

CX LogP: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.80

Np Likeness Score: -0.61

References

1. Kotev M, Soliva R, Orozco M..  (2016)  Challenges of docking in large, flexible and promiscuous binding sites.,  24  (20): [PMID:27545443] [10.1016/j.bmc.2016.08.010]

Source

Source(1):

• Scientific Literature