ID: ALA1094779

Max Phase: Preclinical

Molecular Formula: C14H20O5

Molecular Weight: 268.31

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCCCCC(C#CC(=O)OC)O/C=C/C(=O)OC

Standard InChI:  InChI=1S/C14H20O5/c1-4-5-6-7-12(8-9-13(15)17-2)19-11-10-14(16)18-3/h10-12H,4-7H2,1-3H3/b11-10+

Standard InChI Key:  LPEWIYOOYMXULY-ZHACJKMWSA-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: 268.31

Molecular Weight (Monoisotopic): 268.1311

AlogP: 1.81

#Rotatable Bonds: 7

Polar Surface Area: 61.83

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.18

Np Likeness Score: 1.05

References

1. León LG, Ríos-Luci C, Tejedor D, Pérez-Roth E, Montero JC, Pandiella A, García-Tellado F, Padrón JM..  (2010)  Mitotic arrest induced by a novel family of DNA topoisomerase II inhibitors.,  53  (9): [PMID:20405921] [10.1021/jm100155y]

2. Silveira-Dorta G, Sousa IJ, Ríos-Luci C, Martín VS, Fernandes MX, Padrón JM..  (2013)  Molecular docking studies of the interaction between propargylic enol ethers and human DNA topoisomerase IIα.,  23  (19): [PMID:23953196] [10.1016/j.bmcl.2013.07.055]

Source

Source(1):

• Scientific Literature