ID: ALA5171997

Max Phase: Preclinical

Molecular Formula: C25H29NO4S

Molecular Weight: 439.58

Representations

Canonical SMILES:  Cc1cc(CS(=O)(=O)c2ccccc2)cc(OCc2ccc(CN(C)CCO)cc2)c1

Standard InChI:  InChI=1S/C25H29NO4S/c1-20-14-23(19-31(28,29)25-6-4-3-5-7-25)16-24(15-20)30-18-22-10-8-21(9-11-22)17-26(2)12-13-27/h3-11,14-16,27H,12-13,17-19H2,1-2H3

Standard InChI Key:  FFXMVJCNFRPFAX-UHFFFAOYSA-N

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

Properties

Molecular Weight: 439.58

Molecular Weight (Monoisotopic): 439.1817

AlogP: 3.97

#Rotatable Bonds: 10

Polar Surface Area: 66.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.56

CX LogP: 4.02

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.52

Np Likeness Score: -1.35

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