ID: ALA1221574

Max Phase: Preclinical

Molecular Formula: C27H36BrNO4S2

Molecular Weight: 582.63

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1CCC

Standard InChI:  InChI=1S/C27H36BrNO4S2/c1-4-6-7-8-18-34-26-23(9-5-2)29(35(32,33)22-16-10-19(3)11-17-22)25(24(26)27(30)31)20-12-14-21(28)15-13-20/h10-17,23-26H,4-9,18H2,1-3H3,(H,30,31)/t23-,24+,25+,26-/m1/s1

Standard InChI Key:  LYLOTRWTWRZUPT-KEVKATSASA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 582.63

Molecular Weight (Monoisotopic): 581.1269

AlogP: 7.05

#Rotatable Bonds: 12

Polar Surface Area: 74.68

Molecular Species: ACID

HBA: 4

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.57

CX Basic pKa:

CX LogP: 7.91

CX LogD: 4.55

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.27

Np Likeness Score: -0.46

References

1. Nguyen UT, Guo Z, Delon C, Wu Y, Deraeve C, Fränzel B, Bon RS, Blankenfeldt W, Goody RS, Waldmann H, Wolters D, Alexandrov K..  (2009)  Analysis of the eukaryotic prenylome by isoprenoid affinity tagging.,  5  (4): [PMID:19219049] [10.1038/nchembio.149]

2.  (2013)  Inhibitors of protein prenyltransferases, 

3. Gendaszewska-Darmach E, Garstka MA, Błażewska KM..  (2021)  Targeting Small GTPases and Their Prenylation in Diabetes Mellitus.,  64  (14.0): [PMID:34236862] [10.1021/acs.jmedchem.1c00410]

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data