4-[(4-trifluoromethyl)phenyl]-N'-[(quinolin-2-yl)methylidene]piperazine-1-carbothiohydrazide

ID: ALA4438261

Chembl Id: CHEMBL4438261

PubChem CID: 155512967

Max Phase: Preclinical

Molecular Formula: C22H20F3N5S

Molecular Weight: 443.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(N2CCN(C(=S)N/N=C\c3ccc4ccccc4n3)CC2)cc1

Standard InChI:  InChI=1S/C22H20F3N5S/c23-22(24,25)17-6-9-19(10-7-17)29-11-13-30(14-12-29)21(31)28-26-15-18-8-5-16-3-1-2-4-20(16)27-18/h1-10,15H,11-14H2,(H,28,31)/b26-15-

Standard InChI Key:  WQSDZENTVVEWDX-YSMPRRRNSA-N

Alternative Forms

1. Parent:

   

   ALA4438261

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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

Calculated Properties

Molecular Weight: 443.50

Molecular Weight (Monoisotopic): 443.1392

AlogP: 4.28

#Rotatable Bonds: 3

Polar Surface Area: 43.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: 3.00

CX LogP: 5.56

CX LogD: 5.56

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.37

Np Likeness Score: -1.78

References

1. Mrozek-Wilczkiewicz A, Malarz K, Rejmund M, Polanski J, Musiol R..  (2019)  Anticancer activity of the thiosemicarbazones that are based on di-2-pyridine ketone and quinoline moiety.,  171  [PMID:30921758] [10.1016/j.ejmech.2019.03.027]

Source

Source(1):

• Scientific Literature