ID: ALA4061126

Max Phase: Preclinical

Molecular Formula: C16H28O3

Molecular Weight: 268.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)OC(CCCCCCCC)C1CCCO

Standard InChI:  InChI=1S/C16H28O3/c1-3-4-5-6-7-8-11-15-14(10-9-12-17)13(2)16(18)19-15/h14-15,17H,2-12H2,1H3

Standard InChI Key:  YDZWJVRMMJVPDR-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: 268.40

Molecular Weight (Monoisotopic): 268.2038

AlogP: 3.61

#Rotatable Bonds: 10

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: 4.26

CX LogD: 4.26

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.37

Np Likeness Score: 2.07

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