ID: ALA1221621

Max Phase: Preclinical

Molecular Formula: C28H30BrNO5S2

Molecular Weight: 604.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC[C@@H]1[C@@H](Sc2ccc(OC)cc2)[C@@H](C(=O)O)[C@H](c2ccc(Br)cc2)N1S(=O)(=O)c1ccc(C)cc1

Standard InChI:  InChI=1S/C28H30BrNO5S2/c1-4-5-24-27(36-22-14-12-21(35-3)13-15-22)25(28(31)32)26(19-8-10-20(29)11-9-19)30(24)37(33,34)23-16-6-18(2)7-17-23/h6-17,24-27H,4-5H2,1-3H3,(H,31,32)/t24-,25+,26+,27-/m1/s1

Standard InChI Key:  FYOAZLOQQVMCPT-LGTXBLIGSA-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: 604.59

Molecular Weight (Monoisotopic): 603.0749

AlogP: 6.54

#Rotatable Bonds: 9

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.31

CX Basic pKa:

CX LogP: 7.02

CX LogD: 3.59

Aromatic Rings: 3

Heavy Atoms: 37

QED Weighted: 0.30

Np Likeness Score: -0.61

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, 

Source

Source(2):

• Scientific Literature
• Patent Bioactivity Data