N'-[di(pyridin-2-yl)methylidene]-4-(4-cyanophenyl)piperazine-1-carbothiohydrazide

ID: ALA4539081

Chembl Id: CHEMBL4539081

PubChem CID: 155549908

Max Phase: Preclinical

Molecular Formula: C23H21N7S

Molecular Weight: 427.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1ccc(N2CCN(C(=S)NN=C(c3ccccn3)c3ccccn3)CC2)cc1

Standard InChI:  InChI=1S/C23H21N7S/c24-17-18-7-9-19(10-8-18)29-13-15-30(16-14-29)23(31)28-27-22(20-5-1-3-11-25-20)21-6-2-4-12-26-21/h1-12H,13-16H2,(H,28,31)

Standard InChI Key:  YSUWQZKUZWKLOF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4539081

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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: 427.54

Molecular Weight (Monoisotopic): 427.1579

AlogP: 2.80

#Rotatable Bonds: 4

Polar Surface Area: 80.44

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.65

CX Basic pKa: 2.39

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -1.72

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