7-(4-Methoxyphenyl)-1-methyl-3-(phenylsulfonyl)-1,7-dihydro-2H-pyrazolo[3,4-h]quinolin-2-one

ID: ALA3617950

Chembl Id: CHEMBL3617950

PubChem CID: 122190682

Max Phase: Preclinical

Molecular Formula: C24H19N3O4S

Molecular Weight: 445.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2ncc3c2ccc2cc(S(=O)(=O)c4ccccc4)c(=O)n(C)c23)cc1

Standard InChI:  InChI=1S/C24H19N3O4S/c1-26-23-16(14-22(24(26)28)32(29,30)19-6-4-3-5-7-19)8-13-21-20(23)15-25-27(21)17-9-11-18(31-2)12-10-17/h3-15H,1-2H3

Standard InChI Key:  MFKWIXZHXRKFGL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617950

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.50

Molecular Weight (Monoisotopic): 445.1096

AlogP: 3.72

#Rotatable Bonds: 4

Polar Surface Area: 83.19

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.42

Np Likeness Score: -1.20

References

1. Spanò V, Parrino B, Carbone A, Montalbano A, Salvador A, Brun P, Vedaldi D, Diana P, Cirrincione G, Barraja P..  (2015)  Pyrazolo[3,4-h]quinolines promising photosensitizing agents in the treatment of cancer.,  102  [PMID:26295175] [10.1016/j.ejmech.2015.08.003]

Source

Source(1):

• Scientific Literature