ID: ALA2418191

Max Phase: Preclinical

Molecular Formula: C20H18N8O2S2

Molecular Weight: 466.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n2nc(SCc3nnc(SCc4cc(=O)c5ccccc5o4)n3N)nc2n1

Standard InChI:  InChI=1S/C20H18N8O2S2/c1-11-7-12(2)28-18(22-11)23-19(26-28)31-10-17-24-25-20(27(17)21)32-9-13-8-15(29)14-5-3-4-6-16(14)30-13/h3-8H,9-10,21H2,1-2H3

Standard InChI Key:  MLQYHWMCSKRBIN-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: 466.55

Molecular Weight (Monoisotopic): 466.0994

AlogP: 2.74

#Rotatable Bonds: 6

Polar Surface Area: 130.02

Molecular Species: NEUTRAL

HBA: 12

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.59

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -2.18

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