ID: ALA2070547

Max Phase: Preclinical

Molecular Formula: C12H12N4OS

Molecular Weight: 260.32

Molecule Type: Small molecule

Representations

Canonical SMILES:  CNC(=S)N/N=C/c1c(O)ccc2cccnc12

Standard InChI:  InChI=1S/C12H12N4OS/c1-13-12(18)16-15-7-9-10(17)5-4-8-3-2-6-14-11(8)9/h2-7,17H,1H3,(H2,13,16,18)/b15-7+

Standard InChI Key:  BCBGKSUKIOEQSI-VIZOYTHASA-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: 260.32

Molecular Weight (Monoisotopic): 260.0732

AlogP: 1.37

#Rotatable Bonds: 2

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: 1.74

CX LogD: 1.59

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.43

Np Likeness Score: -1.43

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