ID: ALA2408237

Max Phase: Preclinical

Molecular Formula: C13H10O2

Molecular Weight: 198.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1c(O)ccccc1-c1ccccc1

Standard InChI:  InChI=1S/C13H10O2/c14-12-9-5-4-8-11(13(12)15)10-6-2-1-3-7-10/h1-9H,(H,14,15)

Standard InChI Key:  MUSVYQMQNAIUDU-UHFFFAOYSA-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: 198.22

Molecular Weight (Monoisotopic): 198.0681

AlogP: 2.42

#Rotatable Bonds: 1

Polar Surface Area: 37.30

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.01

CX Basic pKa:

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.76

Np Likeness Score: 0.16

References

1. Ononye SN, VanHeyst MD, Oblak EZ, Zhou W, Ammar M, Anderson AC, Wright DL..  (2013)  Tropolones as lead-like natural products: the development of potent and selective histone deacetylase inhibitors.,  4  (8): [PMID:24900743] [10.1021/ml400158k]

2. Ononye SN, Vanheyst MD, Giardina C, Wright DL, Anderson AC..  (2014)  Studies on the antiproliferative effects of tropolone derivatives in Jurkat T-lymphocyte cells.,  22  (7): [PMID:24613456] [10.1016/j.bmc.2014.02.018]

Source

Source(1):

• Scientific Literature