N-(3-bromophenyl)-2-(1-(3-oxo-3,4-dihydro-2H-benzo[b][1,4]oxazin-6-yl)ethylidene)hydrazinecarbothioamide

ID: ALA4779373

Chembl Id: CHEMBL4779373

PubChem CID: 162663351

Max Phase: Preclinical

Molecular Formula: C17H15BrN4O2S

Molecular Weight: 419.30

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C/C(=N\NC(=S)Nc1cccc(Br)c1)c1ccc2c(c1)NC(=O)CO2

Standard InChI:  InChI=1S/C17H15BrN4O2S/c1-10(11-5-6-15-14(7-11)20-16(23)9-24-15)21-22-17(25)19-13-4-2-3-12(18)8-13/h2-8H,9H2,1H3,(H,20,23)(H2,19,22,25)/b21-10+

Standard InChI Key:  NLCNOTRUDXVTON-UFFVCSGVSA-N

Alternative Forms

1. Parent:

   

   ALA4779373

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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: 419.30

Molecular Weight (Monoisotopic): 418.0099

AlogP: 3.49

#Rotatable Bonds: 3

Polar Surface Area: 74.75

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.13

CX Basic pKa: 1.38

CX LogP: 3.30

CX LogD: 3.30

Aromatic Rings: 2

Heavy Atoms: 25

QED Weighted: 0.40

Np Likeness Score: -1.99

References

1. Ngoc Toan V,Dinh Thanh N,Minh Tri N,Thi Thu Huong N.  (2020)  Synthesis and biological screening of thiosemicarbazones of substituted 3-acetylcoumarins having d-glucose moiety.,  30  (24): [PMID:33152379] [10.1016/j.bmcl.2020.127664]

2. Kousaxidis A, Petrou A, Lavrentaki V, Fesatidou M, Nicolaou I, Geronikaki A..  (2020)  Aldose reductase and protein tyrosine phosphatase 1B inhibitors as a promising therapeutic approach for diabetes mellitus.,  207  [PMID:32871344] [10.1016/j.ejmech.2020.112742]

Source

Source(1):

• Scientific Literature