ID: ALA5201711

Max Phase: Preclinical

Molecular Formula: C30H35N3O2S

Molecular Weight: 501.70

Representations

Canonical SMILES:  CCN(CC)c1ccc(N2C(=O)CSC2c2cccc(C(=O)NCCCCc3ccccc3)c2)cc1

Standard InChI:  InChI=1S/C30H35N3O2S/c1-3-32(4-2)26-16-18-27(19-17-26)33-28(34)22-36-30(33)25-15-10-14-24(21-25)29(35)31-20-9-8-13-23-11-6-5-7-12-23/h5-7,10-12,14-19,21,30H,3-4,8-9,13,20,22H2,1-2H3,(H,31,35)

Standard InChI Key:  NHYPEVYFOKKZFO-UHFFFAOYSA-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: 501.70

Molecular Weight (Monoisotopic): 501.2450

AlogP: 6.06

#Rotatable Bonds: 11

Polar Surface Area: 52.65

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.28

CX LogP: 5.98

CX LogD: 5.97

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.18

References

1. Deng Y, Pi R, Niu L, Zhao Y, Ni D, Song L, Li Z, Han W, Wei Q, Han Y, Zhu T, Luo Z, Sun D, Dong S, Liu S..  (2022)  Novel 2-phenyl-3-(Pyridin-2-yl) thiazolidin-4-one derivatives as potent inhibitors for proliferation of osteosarcoma cells in vitro and in vivo.,  228  [PMID:34861640] [10.1016/j.ejmech.2021.114010]

Source

Source(1):

• Scientific Literature