ID: ALA2070445

Max Phase: Preclinical

Molecular Formula: C13H14N4OS

Molecular Weight: 274.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCNC(=S)N/N=C/c1ccc2cccc(O)c2n1

Standard InChI:  InChI=1S/C13H14N4OS/c1-2-14-13(19)17-15-8-10-7-6-9-4-3-5-11(18)12(9)16-10/h3-8,18H,2H2,1H3,(H2,14,17,19)/b15-8+

Standard InChI Key:  JXIRNPCYDNGXFI-OVCLIPMQSA-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: 274.35

Molecular Weight (Monoisotopic): 274.0888

AlogP: 1.76

#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: 9.27

CX Basic pKa: 2.71

CX LogP: 2.77

CX LogD: 2.77

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.45

Np Likeness Score: -1.58

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