rac-3-(3-(4-methylpyridin-2-yl)-4-oxothiazolidin-2-yl)-N-(4-(1H-pyrazol-1-yl)butyl)benzamide

ID: ALA5171477

Chembl Id: CHEMBL5171477

PubChem CID: 168269023

Max Phase: Preclinical

Molecular Formula: C23H25N5O2S

Molecular Weight: 435.55

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccnc(N2C(=O)CSC2c2cccc(C(=O)NCCCCn3cccn3)c2)c1

Standard InChI:  InChI=1S/C23H25N5O2S/c1-17-8-11-24-20(14-17)28-21(29)16-31-23(28)19-7-4-6-18(15-19)22(30)25-9-2-3-12-27-13-5-10-26-27/h4-8,10-11,13-15,23H,2-3,9,12,16H2,1H3,(H,25,30)

Standard InChI Key:  CPZPCICKSNXNHQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5171477

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Associated Targets(Human)

HOS-TE85 (154 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
U2OS (164939 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
143B (353 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SW1353 (113 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HOS (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SJSA-1 (970 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MG-63 (795 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SAOS-2 (672 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GES1 (603 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 435.55Molecular Weight (Monoisotopic): 435.1729AlogP: 3.58#Rotatable Bonds: 8
Polar Surface Area: 80.12Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 3.21CX LogP: 2.95CX LogD: 2.95
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.55Np Likeness Score: -1.98

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