ID: ALA122483

Max Phase: Preclinical

Molecular Formula: C9H10O4

Molecular Weight: 182.17

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CC1=C(CO)[C@H](O)[C@H]2O[C@H]2C1=O

Standard InChI:  InChI=1S/C9H10O4/c1-2-4-5(3-10)7(12)9-8(13-9)6(4)11/h2,7-10,12H,1,3H2/t7-,8-,9+/m0/s1

Standard InChI Key:  HRKFTINWPSGQMU-XHNCKOQMSA-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: 182.17

Molecular Weight (Monoisotopic): 182.0579

AlogP: -0.83

#Rotatable Bonds: 2

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: -0.72

CX LogD: -0.72

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.55

Np Likeness Score: 2.89

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