3,4,6-trihydroxy-5-oxo-1-phenyl-5H-benzo[7]annulene-8-carboxylic acid

ID: ALA5171658

Chembl Id: CHEMBL5171658

PubChem CID: 168269483

Max Phase: Preclinical

Molecular Formula: C18H12O6

Molecular Weight: 324.29

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(O)c(=O)c2c(O)c(O)cc(-c3ccccc3)c2c1

Standard InChI:  InChI=1S/C18H12O6/c19-13-7-10(18(23)24)6-12-11(9-4-2-1-3-5-9)8-14(20)17(22)15(12)16(13)21/h1-8,20,22H,(H,19,21)(H,23,24)

Standard InChI Key:  APVKIUGNQLIXRE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5171658

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 324.29

Molecular Weight (Monoisotopic): 324.0634

AlogP: 2.68

#Rotatable Bonds: 2

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.49

CX Basic pKa: 2.70

CX LogP: 2.89

CX LogD: -0.24

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.54

Np Likeness Score: 0.94

References

1. He X, Zhang H, Zhang Y, Ye Y, Wang S, Bai R, Xie T, Ye XY..  (2022)  Drug discovery of histone lysine demethylases (KDMs) inhibitors (progress from 2018 to present).,  231  [PMID:35101649] [10.1016/j.ejmech.2022.114143]

2. Wu Q, Young B, Wang Y, Davidoff AM, Rankovic Z, Yang J..  (2022)  Recent Advances with KDM4 Inhibitors and Potential Applications.,  65  (14.0): [PMID:35838529] [10.1021/acs.jmedchem.2c00680]

Source

Source(1):

• Scientific Literature