ID: ALA4464508

Max Phase: Preclinical

Molecular Formula: C20H20N2O2S

Molecular Weight: 352.46

Molecule Type: Unknown

Representations

Canonical SMILES:  COc1ccc2c(c1)c1sc3ccccc3c(=O)c1n2CCN(C)C

Standard InChI:  InChI=1S/C20H20N2O2S/c1-21(2)10-11-22-16-9-8-13(24-3)12-15(16)20-18(22)19(23)14-6-4-5-7-17(14)25-20/h4-9,12H,10-11H2,1-3H3

Standard InChI Key:  MSLMELFHKWHXGG-UHFFFAOYSA-N

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

Properties

Molecular Weight: 352.46

Molecular Weight (Monoisotopic): 352.1245

AlogP: 3.94

#Rotatable Bonds: 4

Polar Surface Area: 34.47

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.37

CX LogP: 3.75

CX LogD: 2.74

Aromatic Rings: 4

Heavy Atoms: 25

QED Weighted: 0.56

Np Likeness Score: -1.15

References

1. Salerno S, La Pietra V, Hyeraci M, Taliani S, Robello M, Barresi E, Milite C, Simorini F, García-Argáez AN, Marinelli L, Novellino E, Da Settimo F, Marini AM, Dalla Via L..  (2019)  Benzothiopyranoindole- and pyridothiopyranoindole-based antiproliferative agents targeting topoisomerases.,  165  [PMID:30660826] [10.1016/j.ejmech.2019.01.015]

Source

Source(1):

• Scientific Literature