5-(7-fluoro-3,3-dimethyl-2-oxoindolin-5-yl)-4-methyl-1H-pyrazole-3-carbonitrile

ID: ALA4531666

PubChem CID: 91754988

Max Phase: Preclinical

Molecular Formula: C15H13FN4O

Molecular Weight: 284.29

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1c(C#N)n[nH]c1-c1cc(F)c2c(c1)C(C)(C)C(=O)N2

Standard InChI:  InChI=1S/C15H13FN4O/c1-7-11(6-17)19-20-12(7)8-4-9-13(10(16)5-8)18-14(21)15(9,2)3/h4-5H,1-3H3,(H,18,21)(H,19,20)

Standard InChI Key:  OQCSCPAZLQNXQT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   21.1217   -2.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1206   -2.8996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8286   -3.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8269   -1.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5355   -2.0765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5357   -2.8951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3144   -3.1479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.7954   -2.4854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3140   -1.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.4171   -3.3068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6708   -2.9738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.1235   -3.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5316   -4.2888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.3310   -4.1194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.5015   -2.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3133   -3.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5006   -3.4122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0960   -3.9332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0163   -3.5535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6126   -2.4851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.8244   -0.8540    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 10  1  0
  2 10  1  0
 11 15  1  0
 16 17  3  0
 12 16  1  0
  7 18  1  0
  7 19  1  0
  8 20  2  0
  4 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531666

   5-(7-Fluoranyl-3,3-Dimethyl-2-Oxidanylidene-1h-Indol-5-Yl)-4-Methyl-1h-Pyrazole-3-Carbonitrile

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: 284.29

Molecular Weight (Monoisotopic): 284.1073

AlogP: 2.63

#Rotatable Bonds: 1

Polar Surface Area: 81.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: 0.49

CX LogP: 2.94

CX LogD: 2.94

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.84

Np Likeness Score: -0.75

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