ID: ALA3617944

Max Phase: Preclinical

Molecular Formula: C24H21N3O4S

Molecular Weight: 447.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(-n2ncc3c2CCc2cc(S(=O)(=O)c4ccccc4)c(OC)nc2-3)cc1

Standard InChI:  InChI=1S/C24H21N3O4S/c1-30-18-11-9-17(10-12-18)27-21-13-8-16-14-22(32(28,29)19-6-4-3-5-7-19)24(31-2)26-23(16)20(21)15-25-27/h3-7,9-12,14-15H,8,13H2,1-2H3

Standard InChI Key:  XPFXBPDSHXSSHA-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: 447.52

Molecular Weight (Monoisotopic): 447.1253

AlogP: 3.88

#Rotatable Bonds: 5

Polar Surface Area: 83.31

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.47

CX LogP: 4.44

CX LogD: 4.44

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.46

Np Likeness Score: -1.35

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