ID: ALA5194898

Max Phase: Preclinical

Molecular Formula: C25H25NO5S

Molecular Weight: 451.54

Representations

Canonical SMILES:  CCOC(=O)/C=C1/C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C25H25NO5S/c1-4-30-19(27)15-18-22(28)26-21(25(2,3)32-23(18)26)24(29)31-20(16-11-7-5-8-12-16)17-13-9-6-10-14-17/h5-15,20-21,23H,4H2,1-3H3/b18-15-/t21-,23+/m0/s1

Standard InChI Key:  VAAWGAYOECUKNZ-FJEFLNRXSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 451.54

Molecular Weight (Monoisotopic): 451.1453

AlogP: 3.87

#Rotatable Bonds: 6

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.52

CX LogD: 4.52

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.38

Np Likeness Score: -0.01

References

1. Alves AJS, Alves NG, Laranjo M, Gomes CSB, Cristina Gonçalves A, Bela Sarmento-Ribeiro A, Filomena Botelho M, Pinho E Melo TMVD..  (2022)  Insights into the anticancer activity of chiral alkylidene-β-lactams and alkylidene-γ-lactams: Synthesis and biological investigation.,  63  [PMID:35421710] [10.1016/j.bmc.2022.116738]

Source

Source(1):

• Scientific Literature