7-Amino-3,3-dimethylindolin-2-one

ID: ALA4847005

PubChem CID: 131839717

Max Phase: Preclinical

Molecular Formula: C10H12N2O

Molecular Weight: 176.22

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC1(C)C(=O)Nc2c(N)cccc21

Standard InChI:  InChI=1S/C10H12N2O/c1-10(2)6-4-3-5-7(11)8(6)12-9(10)13/h3-5H,11H2,1-2H3,(H,12,13)

Standard InChI Key:  KRKXEHWYUYXQDH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 14  0  0  0  0  0  0  0  0999 V2000
   13.1824   -4.3377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6046   -3.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3931   -4.5492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4033   -2.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1102   -3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1084   -2.2821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8171   -2.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8219   -3.5105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0863   -3.0915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5984   -2.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9034   -3.0866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1060   -1.4649    0.0000 N   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
M  END

Alternative Forms

1. Parent:

   

   ALA4847005

   ---

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: 176.22

Molecular Weight (Monoisotopic): 176.0950

AlogP: 1.50

#Rotatable Bonds: ┄

Polar Surface Area: 55.12

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.12

CX Basic pKa: 3.25

CX LogP: 1.34

CX LogD: 1.34

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.59

Np Likeness Score: 0.30

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