[1-[[4-[[3-(benzenesulfonylmethyl)-5-methyl-phenoxy]methyl]phenyl]methyl]-2-piperidyl]methanol

ID: ALA5192773

Chembl Id: CHEMBL5192773

PubChem CID: 168286996

Max Phase: Preclinical

Molecular Formula: C28H33NO4S

Molecular Weight: 479.64

Names and Identifiers

Canonical SMILES:  Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN3CCCCC3CO)cc2)c1

Standard InChI:  InChI=1S/C28H33NO4S/c1-22-15-25(21-34(31,32)28-8-3-2-4-9-28)17-27(16-22)33-20-24-12-10-23(11-13-24)18-29-14-6-5-7-26(29)19-30/h2-4,8-13,15-17,26,30H,5-7,14,18-21H2,1H3

Standard InChI Key:  CJRNDVUBKTXJBG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5192773

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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: 479.64

Molecular Weight (Monoisotopic): 479.2130

AlogP: 4.89

#Rotatable Bonds: 9

Polar Surface Area: 66.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.95

CX LogP: 4.93

CX LogD: 3.37

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -1.09

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

Source(1):

• Scientific Literature