ID: ALA23289

Max Phase: Preclinical

Molecular Formula: C17H28OS

Molecular Weight: 280.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(=O)SC/C=C(\C)CC/C=C(\C)CCC=C(C)C

Standard InChI:  InChI=1S/C17H28OS/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18/h8,10,12H,6-7,9,11,13H2,1-5H3/b15-10+,16-12+

Standard InChI Key:  HCAXFXKDAVLSIG-NCZFFCEISA-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: 280.48

Molecular Weight (Monoisotopic): 280.1861

AlogP: 5.69

#Rotatable Bonds: 8

Polar Surface Area: 17.07

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.25

CX LogD: 5.25

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.53

Np Likeness Score: 1.31

References

1. Marciano D, Ben-Baruch G, Marom M, Egozi Y, Haklai R, Kloog Y..  (1995)  Farnesyl derivatives of rigid carboxylic acids-inhibitors of ras-dependent cell growth.,  38  (8): [PMID:7731012] [10.1021/jm00008a004]

2. Majmudar JD, Morrison-Logue A, Song J, Hrycyna CA, Gibbs RA.  (2012)  Identification of a novel nanomolar inhibitor of hIcmt via a carboxylate replacement approach,  3  (9): [10.1039/C2MD20108A]

Source

Source(1):

• Scientific Literature