ID: ALA2418188

Max Phase: Preclinical

Molecular Formula: C17H14N4O2S

Molecular Weight: 338.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(C)n2nc(SCc3cc(=O)c4ccccc4o3)nc2n1

Standard InChI:  InChI=1S/C17H14N4O2S/c1-10-7-11(2)21-16(18-10)19-17(20-21)24-9-12-8-14(22)13-5-3-4-6-15(13)23-12/h3-8H,9H2,1-2H3

Standard InChI Key:  LCGZZEIDMSZKPV-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: 338.39

Molecular Weight (Monoisotopic): 338.0837

AlogP: 3.14

#Rotatable Bonds: 3

Polar Surface Area: 73.29

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.93

CX LogD: 2.93

Aromatic Rings: 4

Heavy Atoms: 24

QED Weighted: 0.53

Np Likeness Score: -1.76

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