ID: ALA2070441

Max Phase: Preclinical

Molecular Formula: C17H14N4OS

Molecular Weight: 322.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc2cccnc2c1/C=N/NC(=S)Nc1ccccc1

Standard InChI:  InChI=1S/C17H14N4OS/c22-15-9-8-12-5-4-10-18-16(12)14(15)11-19-21-17(23)20-13-6-2-1-3-7-13/h1-11,22H,(H2,20,21,23)/b19-11+

Standard InChI Key:  MXLGOJLYHQZLOK-YBFXNURJSA-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: 322.39

Molecular Weight (Monoisotopic): 322.0888

AlogP: 3.26

#Rotatable Bonds: 3

Polar Surface Area: 69.54

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.76

CX Basic pKa: 4.20

CX LogP: 3.76

CX LogD: 3.60

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.39

Np Likeness Score: -1.59

References

1. Serda M, Kalinowski DS, Mrozek-Wilczkiewicz A, Musiol R, Szurko A, Ratuszna A, Pantarat N, Kovacevic Z, Merlot AM, Richardson DR, Polanski J..  (2012)  Synthesis and characterization of quinoline-based thiosemicarbazones and correlation of cellular iron-binding efficacy to anti-tumor efficacy.,  22  (17): [PMID:22858101] [10.1016/j.bmcl.2012.07.030]

Source

Source(1):

• Scientific Literature