ID: ALA5175977

Max Phase: Preclinical

Molecular Formula: C27H30BrNO4S

Molecular Weight: 544.51

Representations

Canonical SMILES:  Cc1cc(OCc2ccc(CN3CCC[C@@H]3CO)cc2)cc(CS(=O)(=O)c2ccccc2)c1Br

Standard InChI:  InChI=1S/C27H30BrNO4S/c1-20-14-25(15-23(27(20)28)19-34(31,32)26-7-3-2-4-8-26)33-18-22-11-9-21(10-12-22)16-29-13-5-6-24(29)17-30/h2-4,7-12,14-15,24,30H,5-6,13,16-19H2,1H3/t24-/m1/s1

Standard InChI Key:  HHZHOYGIUZUEII-XMMPIXPASA-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: 544.51

Molecular Weight (Monoisotopic): 543.1079

AlogP: 5.27

#Rotatable Bonds: 9

Polar Surface Area: 66.84

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 9.09

CX LogP: 5.26

CX LogD: 3.57

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.40

Np Likeness Score: -0.97

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