7-Ethyl-3,3-dimethylindolin-2-one

ID: ALA4857154

PubChem CID: 80501041

Max Phase: Preclinical

Molecular Formula: C12H15NO

Molecular Weight: 189.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc2c1NC(=O)C2(C)C

Standard InChI:  InChI=1S/C12H15NO/c1-4-8-6-5-7-9-10(8)13-11(14)12(9,2)3/h5-7H,4H2,1-3H3,(H,13,14)

Standard InChI Key:  MUSZGKUYZIXGPM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 14 15  0  0  0  0  0  0  0  0999 V2000
    5.7038  -13.5868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1260  -13.0090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9145  -13.7983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248  -11.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236  -12.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6317  -13.1685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6299  -11.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3385  -11.9364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3433  -12.7596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6077  -12.3406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1199  -11.6775    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4249  -12.3358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6275  -10.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3339  -10.3033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  2  0
  5  6  1  0
  6  9  2  0
  8  7  2  0
  7  4  1  0
  8  9  1  0
  9  2  1  0
  2 10  1  0
 10 11  1  0
 11  8  1  0
 10 12  2  0
  7 13  1  0
 13 14  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857154

   7-ethyl-3,3-dimethyl-1H-indol-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: 189.26

Molecular Weight (Monoisotopic): 189.1154

AlogP: 2.48

#Rotatable Bonds: 1

Polar Surface Area: 29.10

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.34

CX Basic pKa: ┄

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.72

Np Likeness Score: 0.07

References

1. Akaki T, Bessho Y, Ito T, Fujioka S, Ubukata M, Mori G, Yamanaka K, Orita T, Doi S, Iwanaga T, Ikegashira K, Hantani Y, Nakanishi I, Adachi T..  (2021)  Fragment-based lead discovery to identify novel inhibitors that target the ATP binding site of pyruvate dehydrogenase kinases.,  44  [PMID:34274549] [10.1016/j.bmc.2021.116283]

Source

Source(1):

• Scientific Literature