ID: ALA3617949

Max Phase: Preclinical

Molecular Formula: C23H16ClN3O3S

Molecular Weight: 449.92

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cn1c(=O)c(S(=O)(=O)c2ccccc2)cc2ccc3c(cnn3-c3ccc(Cl)cc3)c21

Standard InChI:  InChI=1S/C23H16ClN3O3S/c1-26-22-15(13-21(23(26)28)31(29,30)18-5-3-2-4-6-18)7-12-20-19(22)14-25-27(20)17-10-8-16(24)9-11-17/h2-14H,1H3

Standard InChI Key:  XKOPXOHAGRIFDU-UHFFFAOYSA-N

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

Properties

Molecular Weight: 449.92

Molecular Weight (Monoisotopic): 449.0601

AlogP: 4.36

#Rotatable Bonds: 3

Polar Surface Area: 73.96

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.18

CX LogD: 4.18

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -1.41

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