ID: ALA4544118

Max Phase: Preclinical

Molecular Formula: C18H18N2O2Se

Molecular Weight: 373.31

Molecule Type: Unknown

Representations

Canonical SMILES:  C[C@@H](NC(=O)N1C(=O)C[C@@H]1[Se]c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C18H18N2O2Se/c1-13(14-8-4-2-5-9-14)19-18(22)20-16(21)12-17(20)23-15-10-6-3-7-11-15/h2-11,13,17H,12H2,1H3,(H,19,22)/t13-,17+/m1/s1

Standard InChI Key:  ABQDOSZAZFGQNJ-DYVFJYSZSA-N

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

Properties

Molecular Weight: 373.31

Molecular Weight (Monoisotopic): 374.0533

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. Kuskovsky R, Lloyd D, Arora K, Plotkin BJ, Green JM, Boshoff HI, Barry C, Deschamps J, Konaklieva MI..  (2019)  C4-Phenylthio β-lactams: Effect of the chirality of the β-lactam ring on antimicrobial activity.,  27  (20): [PMID:31474471] [10.1016/j.bmc.2019.115050]

Source

Source(1):

• Scientific Literature