(E)-1-(2,3-dihydro-4H-1-benzoselenin-4-one)-4-(3-methoxyphenyl)thiosemicarbazone

ID: ALA4587569

Chembl Id: CHEMBL4587569

PubChem CID: 155566348

Max Phase: Preclinical

Molecular Formula: C17H17N3OSSe

Molecular Weight: 390.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1cccc(NC(=S)N/N=C2\CC[Se]c3ccccc32)c1

Standard InChI:  InChI=1S/C17H17N3OSSe/c1-21-13-6-4-5-12(11-13)18-17(22)20-19-15-9-10-23-16-8-3-2-7-14(15)16/h2-8,11H,9-10H2,1H3,(H2,18,20,22)/b19-15+

Standard InChI Key:  SZAJXIIUHCAIRJ-XDJHFCHBSA-N

Alternative Forms

1. Parent:

   

   ALA4587569

   ---

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: 390.37

Molecular Weight (Monoisotopic): 391.0258

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Xu H, Su X, Liu XQ, Zhang KP, Hou Z, Guo C..  (2019)  Design, synthesis and biological evaluation of novel semicarbazone-selenochroman-4-ones hybrids as potent antifungal agents.,  29  (23): [PMID:31615700] [10.1016/j.bmcl.2019.126726]

Source

Source(1):

• Scientific Literature