ID: ALA4788932

Max Phase: Preclinical

Molecular Formula: C14H14N4S

Molecular Weight: 270.36

Molecule Type: Unknown

Representations

Canonical SMILES:  Cc1ccc(NC(=S)N/N=C/c2ccccn2)cc1

Standard InChI:  InChI=1S/C14H14N4S/c1-11-5-7-12(8-6-11)17-14(19)18-16-10-13-4-2-3-9-15-13/h2-10H,1H3,(H2,17,18,19)/b16-10+

Standard InChI Key:  SUMXLQKGNVWFFU-MHWRWJLKSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 270.36

Molecular Weight (Monoisotopic): 270.0939

AlogP: 2.71

#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: 3.05

CX LogP: 3.88

CX LogD: 3.88

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.51

Np Likeness Score: -2.46

References

1. Pape VF,Tóth S,Füredi A,Szebényi K,Lovrics A,Szabó P,Wiese M,Szakács G.  (2016)  Design, synthesis and biological evaluation of thiosemicarbazones, hydrazinobenzothiazoles and arylhydrazones as anticancer agents with a potential to overcome multidrug resistance.,  117  [PMID:27161177] [10.1016/j.ejmech.2016.03.078]

Source

Source(1):

• Scientific Literature