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

ID: ALA5202631

PubChem CID: 168293292

Max Phase: Preclinical

Molecular Formula: C27H30N2O6S

Molecular Weight: 510.61

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H30N2O6S/c1-20-13-23(19-36(33,34)27-10-8-24(9-11-27)29(31)32)15-26(14-20)35-18-22-6-4-21(5-7-22)16-28-12-2-3-25(28)17-30/h4-11,13-15,25,30H,2-3,12,16-19H2,1H3/t25-/m1/s1

Standard InChI Key:  OEOMRGLCJZQANT-RUZDIDTESA-N

Molfile:  

 
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M  CHG  2  34   1  35  -1
M  END

Alternative Forms

1. Parent:

   

   ALA5202631

   ---

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: 510.61

Molecular Weight (Monoisotopic): 510.1825

AlogP: 4.41

#Rotatable Bonds: 10

Polar Surface Area: 109.98

Molecular Species: BASE

HBA: 7

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.09

CX LogP: 4.43

CX LogD: 2.74

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.32

Np Likeness Score: -1.28

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