ID: ALA3884338

Max Phase: Preclinical

Molecular Formula: C15H8O5

Molecular Weight: 268.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc2c(c1)C(=O)c1cccc(O)c1C2=O

Standard InChI:  InChI=1S/C15H8O5/c16-11-3-1-2-9-12(11)14(18)8-5-4-7(15(19)20)6-10(8)13(9)17/h1-6,16H,(H,19,20)

Standard InChI Key:  ANZYIOVONACKLU-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: 268.22

Molecular Weight (Monoisotopic): 268.0372

AlogP: 1.87

#Rotatable Bonds: 1

Polar Surface Area: 91.67

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.59

CX Basic pKa:

CX LogP: 2.92

CX LogD: -0.48

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.70

Np Likeness Score: 0.73

References

1. Zheng Y, Li X, Pagare PP, Yuan Y, Wang XY, Zhang Y..  (2017)  Design, synthesis, and characterization of rhein analogs as novel inhibitors of scavenger receptor A.,  27  (1): [PMID:27884693] [10.1016/j.bmcl.2016.11.029]

2. Kitakami R, Inui K, Nakagawa Y, Sawai Y, Katayama W, Yokoyama T, Okada T, Kanamitsu K, Nakagawa S, Toyooka N, Mizuguchi M..  (2021)  Inhibitory activities of anthraquinone and xanthone derivatives against transthyretin amyloidogenesis.,  44  [PMID:34225167] [10.1016/j.bmc.2021.116292]

Source

Source(1):

• Scientific Literature