ID: ALA4467525

Max Phase: Preclinical

Molecular Formula: C30H38ClNO6S2

Molecular Weight: 608.22

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)(C)OC(=O)CCS[C@H]1[C@@H](C(=O)O)[C@H](c2ccc(Cl)cc2)N(S(=O)(=O)c2ccccc2)[C@@H]1CC1CCCC1

Standard InChI:  InChI=1S/C30H38ClNO6S2/c1-30(2,3)38-25(33)17-18-39-28-24(19-20-9-7-8-10-20)32(40(36,37)23-11-5-4-6-12-23)27(26(28)29(34)35)21-13-15-22(31)16-14-21/h4-6,11-16,20,24,26-28H,7-10,17-19H2,1-3H3,(H,34,35)/t24-,26+,27+,28-/m1/s1

Standard InChI Key:  BBRWWPRLRDFDEK-CPKBAGSISA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 608.22

Molecular Weight (Monoisotopic): 607.1829

AlogP: 6.57

#Rotatable Bonds: 10

Polar Surface Area: 100.98

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.97

CX Basic pKa:

CX LogP: 6.64

CX LogD: 3.47

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.57

References

1.  (2013)  Inhibitors of protein prenyltransferases, 

Source

Source(1):

• Patent Bioactivity Data