[(2R)-1-[[4-[[3-[(4-chlorophenyl)sulfonylmethyl]-5-methyl-phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol

ID: ALA5192656

PubChem CID: 168289471

Max Phase: Preclinical

Molecular Formula: C27H30ClNO4S

Molecular Weight: 500.06

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1cc(CS(=O)(=O)c2ccc(Cl)cc2)cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)c1

Standard InChI:  InChI=1S/C27H30ClNO4S/c1-20-13-23(19-34(31,32)27-10-8-24(28)9-11-27)15-26(14-20)33-18-22-6-4-21(5-7-22)16-29-12-2-3-25(29)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/t25-/m1/s1

Standard InChI Key:  JSAINPWSLSKISA-RUZDIDTESA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5192656

    ---

Associated Targets(Human)

SPHK2 Tchem Sphingosine kinase 2 (1579 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
SPHK1 Tchem Sphingosine kinase 1 (1990 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: 500.06Molecular Weight (Monoisotopic): 499.1584AlogP: 5.16#Rotatable Bonds: 9
Polar Surface Area: 66.84Molecular Species: BASEHBA: 5HBD: 1
#RO5 Violations: 2HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: CX Basic pKa: 9.09CX LogP: 5.09CX LogD: 3.40
Aromatic Rings: 3Heavy Atoms: 34QED Weighted: 0.44Np Likeness Score: -1.22

References

1. Zhang S, Chen X, Wu C, Xu H, Xie X, Feng M, Hu S, Bai H, Gao F, Tong L, Ding J, Liu H, Xie Z, Wang J..  (2022)  Novel Sphingosine Kinase 1 Inhibitor Suppresses Growth of Solid Tumor and Inhibits the Lung Metastasis of Triple-Negative Breast Cancer.,  65  (11.0): [PMID:35439002] [10.1021/acs.jmedchem.2c00040]

Source