ID: ALA595785

Max Phase: Preclinical

Molecular Formula: C16H24O2

Molecular Weight: 248.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(C)=C2C1

Standard InChI:  InChI=1S/C16H24O2/c1-11-6-5-8-16(3)9-7-13(10-14(11)16)12(2)15(17)18-4/h13H,2,5-10H2,1,3-4H3/t13-,16-/m1/s1

Standard InChI Key:  OWZSHJKGKHTKDS-CZUORRHYSA-N

Molecule Features

Natural Product: Yes

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: 248.37

Molecular Weight (Monoisotopic): 248.1776

AlogP: 4.02

#Rotatable Bonds: 2

Polar Surface Area: 26.30

Molecular Species:

HBA: 2

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.05

CX LogD: 4.05

Aromatic Rings: 0

Heavy Atoms: 18

QED Weighted: 0.42

Np Likeness Score: 2.46

References

1. León LG, Donadel OJ, Tonn CE, Padrón JM..  (2009)  Tessaric acid derivatives induce G2/M cell cycle arrest in human solid tumor cell lines.,  17  (17): [PMID:19664930] [10.1016/j.bmc.2009.07.053]

Source

Source(1):

• Scientific Literature