tert-butyl 4-(4-(3-(3-(2-methoxyphenyl)-4-oxothiazolidin-2-yl)benzamido)butyl)piperazine-1-carboxylate

ID: ALA5202696

PubChem CID: 168293842

Max Phase: Preclinical

Molecular Formula: C30H40N4O5S

Molecular Weight: 568.74

Names and Identifiers

Canonical SMILES:  COc1ccccc1N1C(=O)CSC1c1cccc(C(=O)NCCCCN2CCN(C(=O)OC(C)(C)C)CC2)c1

Standard InChI:  InChI=1S/C30H40N4O5S/c1-30(2,3)39-29(37)33-18-16-32(17-19-33)15-8-7-14-31-27(36)22-10-9-11-23(20-22)28-34(26(35)21-40-28)24-12-5-6-13-25(24)38-4/h5-6,9-13,20,28H,7-8,14-19,21H2,1-4H3,(H,31,36)

Standard InChI Key:  IXORKMLBOZTXSC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5202696

   ---

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

Calculated Properties

Molecular Weight: 568.74

Molecular Weight (Monoisotopic): 568.2719

AlogP: 4.54

#Rotatable Bonds: 9

Polar Surface Area: 91.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.23

CX LogP: 3.44

CX LogD: 3.22

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.44

Np Likeness Score: -1.30

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