ID: ALA125886

Max Phase: Preclinical

Molecular Formula: C15H14O4

Molecular Weight: 258.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1C(/C=C/c2ccccc2)=C(CO)[C@H](O)[C@H]2O[C@@H]12

Standard InChI:  InChI=1S/C15H14O4/c16-8-11-10(7-6-9-4-2-1-3-5-9)12(17)14-15(19-14)13(11)18/h1-7,13-16,18H,8H2/b7-6+/t13-,14-,15+/m0/s1

Standard InChI Key:  YHSBQUYRBQZTPV-MNZAGANASA-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: 258.27

Molecular Weight (Monoisotopic): 258.0892

AlogP: 0.70

#Rotatable Bonds: 3

Polar Surface Area: 70.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.37

CX Basic pKa:

CX LogP: 0.88

CX LogD: 0.88

Aromatic Rings: 1

Heavy Atoms: 19

QED Weighted: 0.78

Np Likeness Score: 1.73

References

1. Kakeya H, Miyake Y, Shoji M, Kishida S, Hayashi Y, Kataoka T, Osada H..  (2003)  Novel non-peptide inhibitors targeting death receptor-mediated apoptosis.,  13  (21): [PMID:14552771] [10.1016/j.bmcl.2003.08.003]

Source

Source(1):

• Scientific Literature