2-(Cyclopropylsulfonyl)chromeno[4,3-c]pyrazol-4(2H)-one

ID: ALA4524349

PubChem CID: 141406402

Max Phase: Preclinical

Molecular Formula: C13H10N2O4S

Molecular Weight: 290.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c2nn(S(=O)(=O)C3CC3)cc12

Standard InChI:  InChI=1S/C13H10N2O4S/c16-13-10-7-15(20(17,18)8-5-6-8)14-12(10)9-3-1-2-4-11(9)19-13/h1-4,7-8H,5-6H2

Standard InChI Key:  DSYSWIZEVUWTPB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 23  0  0  0  0  0  0  0  0999 V2000
   18.6055  -24.4332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   19.3154  -24.8418    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.3143  -24.0227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8017  -26.8517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8006  -27.6712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5086  -28.0802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5069  -26.4428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2155  -26.8481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2143  -27.6688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.9205  -28.0778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.6324  -27.6708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3390  -28.0813    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.9228  -26.4365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6318  -26.8460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2403  -26.2982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9074  -25.5502    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0932  -25.6358    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.1333  -24.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8410  -25.2511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8418  -24.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  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
  8 13  1  0
  9 10  1  0
 10 11  1  0
 11 14  1  0
 11 12  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 13  2  0
 16  2  1  0
  2 18  1  0
 19 18  1  0
 20 19  1  0
 18 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4524349

   ---

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: 290.30

Molecular Weight (Monoisotopic): 290.0361

AlogP: 1.48

#Rotatable Bonds: 2

Polar Surface Area: 82.17

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.20

CX LogD: 1.20

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.67

Np Likeness Score: -0.65

References

1. Yin Y, Hu JQ, Wu X, Sha S, Wang SF, Qiao F, Song ZC, Zhu HL..  (2019)  Design, synthesis and biological evaluation of novel chromeno[4,3-c]pyrazol-4(2H)-one derivates containing sulfonamido as potential PI3Kα inhibitors.,  27  (11): [PMID:31029551] [10.1016/j.bmc.2019.04.021]

Source

Source(1):

• Scientific Literature