ID: ALA1096067

Max Phase: Preclinical

Molecular Formula: C13H18O5

Molecular Weight: 254.28

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C13H18O5/c1-4-5-6-11(7-8-12(14)16-2)18-10-9-13(15)17-3/h9-11H,4-6H2,1-3H3/b10-9+

Standard InChI Key:  UTONHELWURZURG-MDZDMXLPSA-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: 254.28

Molecular Weight (Monoisotopic): 254.1154

AlogP: 1.42

#Rotatable Bonds: 6

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: 2.90

CX LogD: 2.90

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.24

Np Likeness Score: 1.00

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]

3. Skok Ž, Zidar N, Kikelj D, Ilaš J..  (2020)  Dual Inhibitors of Human DNA Topoisomerase II and Other Cancer-Related Targets.,  63  (3): [PMID:31592646] [10.1021/acs.jmedchem.9b00726]

4. Shuai W, Wang G, Zhang Y, Bu F, Zhang S, Miller DD, Li W, Ouyang L, Wang Y..  (2021)  Recent Progress on Tubulin Inhibitors with Dual Targeting Capabilities for Cancer Therapy.,  64  (12.0): [PMID:34101463] [10.1021/acs.jmedchem.1c00100]

Source

Source(1):

• Scientific Literature