3-hydroxy-3-(2-hydroxypropyl)-1-methyl-1,3-dihydro-2H-indol-2-one

ID: ALA4589037

PubChem CID: 20103889

Max Phase: Preclinical

Molecular Formula: C12H15NO3

Molecular Weight: 221.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(O)CC1(O)C(=O)N(C)c2ccccc21

Standard InChI:  InChI=1S/C12H15NO3/c1-8(14)7-12(16)9-5-3-4-6-10(9)13(2)11(12)15/h3-6,8,14,16H,7H2,1-2H3

Standard InChI Key:  LBRPCPGGRCCKDT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
  207.0552  -12.7429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  206.5703  -12.0754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.0552  -11.4080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.8398  -11.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  208.5543  -11.2504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  209.2688  -11.6629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  209.2688  -12.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  208.5543  -12.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.8398  -12.4879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.7453  -12.0754    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  206.8003  -13.5275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  206.3408  -10.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  206.3408  -10.1705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  207.0552   -9.7580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  205.6263   -9.7580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  207.3908  -10.6543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  1  0
  4  9  2  0
  2 10  2  0
  1 11  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
  3 12  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4589037

   3-Hydroxy-3-(2-hydroxypropyl)-1-methylindol-2-one

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: 221.26

Molecular Weight (Monoisotopic): 221.1052

AlogP: 0.62

#Rotatable Bonds: 2

Polar Surface Area: 60.77

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.81

CX Basic pKa: ┄

CX LogP: 0.08

CX LogD: 0.08

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.77

Np Likeness Score: 0.37

References

1.  (2018)  HTS Assay for Identifying Small Molecule Inhibitors of RAD52 and Uses of Identified Small Molecule Inhibitors for Treatment and Prevention of BRCA-Deficient Malignancies, 

Source

Source(1):

• Patent Bioactivity Data