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

ID: ALA4578259

Chembl Id: CHEMBL4578259

PubChem CID: 155564788

Max Phase: Preclinical

Molecular Formula: C10H12N4SSe

Molecular Weight: 299.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NNC(=S)N/N=C1\CC[Se]c2ccccc21

Standard InChI:  InChI=1S/C10H12N4SSe/c11-12-10(15)14-13-8-5-6-16-9-4-2-1-3-7(8)9/h1-4H,5-6,11H2,(H2,12,14,15)/b13-8+

Standard InChI Key:  DUADGZCXVDZZFN-MDWZMJQESA-N

Alternative Forms

1. Parent:

   

   ALA4578259

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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: 299.26

Molecular Weight (Monoisotopic): 299.9948

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