ID: ALA5172562

Max Phase: Preclinical

Molecular Formula: C29H24ClNO4S

Molecular Weight: 518.03

Representations

Canonical SMILES:  CC1(C)S[C@@H]2/C(=C\C(=O)c3ccc(Cl)cc3)C(=O)N2[C@H]1C(=O)OC(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C29H24ClNO4S/c1-29(2)25(28(34)35-24(19-9-5-3-6-10-19)20-11-7-4-8-12-20)31-26(33)22(27(31)36-29)17-23(32)18-13-15-21(30)16-14-18/h3-17,24-25,27H,1-2H3/b22-17-/t25-,27+/m0/s1

Standard InChI Key:  RZMXAHLTDBQLAF-KXHINRMLSA-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: 518.03

Molecular Weight (Monoisotopic): 517.1115

AlogP: 5.84

#Rotatable Bonds: 6

Polar Surface Area: 63.68

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.14

CX LogD: 6.14

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.18

Np Likeness Score: -0.25

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