ID: ALA4091333

Max Phase: Preclinical

Molecular Formula: C15H26O3

Molecular Weight: 254.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)OC(CCCCCCCC)C1CCO

Standard InChI:  InChI=1S/C15H26O3/c1-3-4-5-6-7-8-9-14-13(10-11-16)12(2)15(17)18-14/h13-14,16H,2-11H2,1H3

Standard InChI Key:  PSIYAXNYFFESNZ-UHFFFAOYSA-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: 254.37

Molecular Weight (Monoisotopic): 254.1882

AlogP: 3.22

#Rotatable Bonds: 9

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.81

CX LogD: 3.81

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.39

Np Likeness Score: 2.09

References

1. Makowski K, Mir JF, Mera P, Ariza X, Asins G, Hegardt FG, Herrero L, García J, Serra D..  (2017)  (-)-UB006: A new fatty acid synthase inhibitor and cytotoxic agent without anorexic side effects.,  131  [PMID:28324785] [10.1016/j.ejmech.2017.03.012]

Source

Source(1):

• Scientific Literature