(E)-1-(2,3-dihydro-6-methyl-4H-1-benzoselenin-4-one)-4-(4-methylphenyl)thiosemicarbazone

ID: ALA4570629

Chembl Id: CHEMBL4570629

PubChem CID: 155562694

Max Phase: Preclinical

Molecular Formula: C18H19N3SSe

Molecular Weight: 388.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=S)N/N=C2\CC[Se]c3ccc(C)cc32)cc1

Standard InChI:  InChI=1S/C18H19N3SSe/c1-12-3-6-14(7-4-12)19-18(22)21-20-16-9-10-23-17-8-5-13(2)11-15(16)17/h3-8,11H,9-10H2,1-2H3,(H2,19,21,22)/b20-16+

Standard InChI Key:  GHISKZUXLFSJQO-CAPFRKAQSA-N

Alternative Forms

1. Parent:

   

   ALA4570629

   ---

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: 388.40

Molecular Weight (Monoisotopic): 389.0465

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