2-((4-((4-Fluorophenyl)sulfonyl)piperazin-1-yl)methyl)chromeno[4,3-c]pyrazol-4(2H)-one

ID: ALA4513423

PubChem CID: 155538990

Max Phase: Preclinical

Molecular Formula: C21H19FN4O4S

Molecular Weight: 442.47

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=c1oc2ccccc2c2nn(CN3CCN(S(=O)(=O)c4ccc(F)cc4)CC3)cc12

Standard InChI:  InChI=1S/C21H19FN4O4S/c22-15-5-7-16(8-6-15)31(28,29)26-11-9-24(10-12-26)14-25-13-18-20(23-25)17-3-1-2-4-19(17)30-21(18)27/h1-8,13H,9-12,14H2

Standard InChI Key:  JYVIERAMBICZRE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   22.9514   -9.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.3121  -12.4532    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   23.7753  -11.3138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1876  -12.0194    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4513423

   ---

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: 442.47

Molecular Weight (Monoisotopic): 442.1111

AlogP: 2.25

#Rotatable Bonds: 4

Polar Surface Area: 88.65

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.37

CX LogP: 2.69

CX LogD: 2.69

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.45

Np Likeness Score: -1.69

References

1. Yin Y, Sha S, Wu X, Wang SF, Qiao F, Song ZC, Zhu HL..  (2019)  Development of novel chromeno[4,3-c]pyrazol-4(2H)-one derivates bearing sulfonylpiperazine as antitumor inhibitors targeting PI3Kα.,  182  [PMID:31446244] [10.1016/j.ejmech.2019.111630]

Source

Source(1):

• Scientific Literature