ID: ALA1221575

Max Phase: Preclinical

Molecular Formula: C30H42BrNO4S2

Molecular Weight: 624.71

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]1CCCCCC

Standard InChI:  InChI=1S/C30H42BrNO4S2/c1-4-6-8-10-12-26-29(37-21-11-9-7-5-2)27(30(33)34)28(23-15-17-24(31)18-16-23)32(26)38(35,36)25-19-13-22(3)14-20-25/h13-20,26-29H,4-12,21H2,1-3H3,(H,33,34)/t26-,27+,28+,29-/m1/s1

Standard InChI Key:  MJRKHVMXRAMMBR-GIFPIDKJSA-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: 624.71

Molecular Weight (Monoisotopic): 623.1739

AlogP: 8.23

#Rotatable Bonds: 15

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: 3.61

CX Basic pKa:

CX LogP: 9.24

CX LogD: 5.90

Aromatic Rings: 2

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -0.34

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