ID: ALA5184003

Max Phase: Preclinical

Molecular Formula: C30H27NO5S

Molecular Weight: 513.62

Representations

Canonical SMILES:  CC1(C)S[C@@H]2/C(=C\C(=O)OCc3ccccc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C30H27NO5S/c1-30(2)26(29(34)36-25(21-14-8-4-9-15-21)22-16-10-5-11-17-22)31-27(33)23(28(31)37-30)18-24(32)35-19-20-12-6-3-7-13-20/h3-18,25-26,28H,19H2,1-2H3/b23-18-/t26-,28+/m0/s1

Standard InChI Key:  HGIFBCLZZXFDTP-NPFAENDCSA-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: 513.62

Molecular Weight (Monoisotopic): 513.1610

AlogP: 5.05

#Rotatable Bonds: 7

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.89

CX LogD: 5.89

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.25

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