ID: ALA2418164

Max Phase: Preclinical

Molecular Formula: C17H16N2O2S

Molecular Weight: 312.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2oc(CSc3nc(C)cc(C)n3)cc(=O)c2c1

Standard InChI:  InChI=1S/C17H16N2O2S/c1-10-4-5-16-14(6-10)15(20)8-13(21-16)9-22-17-18-11(2)7-12(3)19-17/h4-8H,9H2,1-3H3

Standard InChI Key:  FKAOZSYIMHBTCT-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: 312.39

Molecular Weight (Monoisotopic): 312.0932

AlogP: 3.80

#Rotatable Bonds: 3

Polar Surface Area: 55.99

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: 3.47

CX LogP: 3.22

CX LogD: 3.22

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.54

Np Likeness Score: -1.01

References

1. Huang W, Chen Q, Yang WC, Yang GF..  (2013)  Efficient synthesis and antiproliferative activity of novel thioether-substituted flavonoids.,  66  [PMID:23792763] [10.1016/j.ejmech.2013.05.037]

Source

Source(1):

• Scientific Literature