ID: ALA1094607

Max Phase: Preclinical

Molecular Formula: C17H14N4S

Molecular Weight: 306.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  S=C(N/N=C/c1ccc2ccccc2n1)Nc1ccccc1

Standard InChI:  InChI=1S/C17H14N4S/c22-17(20-14-7-2-1-3-8-14)21-18-12-15-11-10-13-6-4-5-9-16(13)19-15/h1-12H,(H2,20,21,22)/b18-12+

Standard InChI Key:  MOMINPNNTHYBBO-LDADJPATSA-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: 306.39

Molecular Weight (Monoisotopic): 306.0939

AlogP: 3.56

#Rotatable Bonds: 3

Polar Surface Area: 49.31

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.35

CX Basic pKa: 2.42

CX LogP: 4.74

CX LogD: 4.74

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.44

Np Likeness Score: -1.86

References

1. Huang H, Chen Q, Ku X, Meng L, Lin L, Wang X, Zhu C, Wang Y, Chen Z, Li M, Jiang H, Chen K, Ding J, Liu H..  (2010)  A series of alpha-heterocyclic carboxaldehyde thiosemicarbazones inhibit topoisomerase IIalpha catalytic activity.,  53  (8): [PMID:20353152] [10.1021/jm9014394]

2. 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