7-(4-Chlorophenyl)-2-methoxy-3-(phenylsulfonyl)-6,7-dihydro-5H-pyrazolo[3,4-h]quinoline

ID: ALA3617943

Chembl Id: CHEMBL3617943

PubChem CID: 54613086

Max Phase: Preclinical

Molecular Formula: C23H18ClN3O3S

Molecular Weight: 451.94

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1nc2c(cc1S(=O)(=O)c1ccccc1)CCc1c-2cnn1-c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C23H18ClN3O3S/c1-30-23-21(31(28,29)18-5-3-2-4-6-18)13-15-7-12-20-19(22(15)26-23)14-25-27(20)17-10-8-16(24)9-11-17/h2-6,8-11,13-14H,7,12H2,1H3

Standard InChI Key:  OYWCJWBBXUPWBK-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617943

   7-(4-Chlorophenyl)-2-methoxy-3-(phenylsulfonyl)-6,4-h]quinoline

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: 451.94

Molecular Weight (Monoisotopic): 451.0757

AlogP: 4.53

#Rotatable Bonds: 4

Polar Surface Area: 74.08

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.46

CX LogP: 5.20

CX LogD: 5.20

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.46

Np Likeness Score: -1.55

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