2-(2,4-Dichlorophenyl)-N'-picolinoylthiazole-4-carbohydrazide

ID: ALA4213787

Chembl Id: CHEMBL4213787

PubChem CID: 145965353

Max Phase: Preclinical

Molecular Formula: C16H10Cl2N4O2S

Molecular Weight: 393.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NNC(=O)c1csc(-c2ccc(Cl)cc2Cl)n1)c1ccccn1

Standard InChI:  InChI=1S/C16H10Cl2N4O2S/c17-9-4-5-10(11(18)7-9)16-20-13(8-25-16)15(24)22-21-14(23)12-3-1-2-6-19-12/h1-8H,(H,21,23)(H,22,24)

Standard InChI Key:  BMBIKZHGTPMMMM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4213787

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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

Calculated Properties

Molecular Weight: 393.25

Molecular Weight (Monoisotopic): 391.9902

AlogP: 3.59

#Rotatable Bonds: 3

Polar Surface Area: 83.98

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.27

CX Basic pKa: 1.86

CX LogP: 3.53

CX LogD: 2.78

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.67

Np Likeness Score: -2.01

References

1. Zhang L, Shi L, Soars SM, Kamps J, Yin H..  (2018)  Discovery of Novel Small-Molecule Inhibitors of NF-κB Signaling with Antiinflammatory and Anticancer Properties.,  61  (14): [PMID:29870245] [10.1021/acs.jmedchem.7b01557]

Source

Source(1):

• Scientific Literature