ID: ALA595087

Max Phase: Preclinical

Molecular Formula: C16H24O3

Molecular Weight: 264.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C(C(=O)OC)[C@@H]1CCC2=C[C@H](O)C[C@H](C)[C@@]2(C)C1

Standard InChI:  InChI=1S/C16H24O3/c1-10-7-14(17)8-13-6-5-12(9-16(10,13)3)11(2)15(18)19-4/h8,10,12,14,17H,2,5-7,9H2,1,3-4H3/t10-,12+,14+,16+/m0/s1

Standard InChI Key:  SBDFHVASHOFFJD-UOJODKQESA-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: 264.36

Molecular Weight (Monoisotopic): 264.1725

AlogP: 2.85

#Rotatable Bonds: 2

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: 2.86

CX LogD: 2.86

Aromatic Rings: 0

Heavy Atoms: 19

QED Weighted: 0.47

Np Likeness Score: 2.82

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