ID: ALA4464310

Max Phase: Preclinical

Molecular Formula: C20H19ClO6

Molecular Weight: 390.82

Molecule Type: Unknown

Representations

Canonical SMILES:  CC(C)=CCc1c(O)cc(O)c(C=O)c1C(=O)c1c(O)cc(C)c(Cl)c1O

Standard InChI:  InChI=1S/C20H19ClO6/c1-9(2)4-5-11-13(23)7-14(24)12(8-22)16(11)19(26)17-15(25)6-10(3)18(21)20(17)27/h4,6-8,23-25,27H,5H2,1-3H3

Standard InChI Key:  RYCFVSWWKSWKTH-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 390.82

Molecular Weight (Monoisotopic): 390.0870

AlogP: 4.02

#Rotatable Bonds: 5

Polar Surface Area: 115.06

Molecular Species: ACID

HBA: 6

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.77

CX Basic pKa:

CX LogP: 6.73

CX LogD: 4.24

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.35

Np Likeness Score: 1.61

References

1. Wang W, Park C, Oh E, Sung Y, Lee J, Park KH, Kang H..  (2019)  Benzophenone Compounds, from a Marine-Derived Strain of the Fungus Pestalotiopsis neglecta, Inhibit Proliferation of Pancreatic Cancer Cells by Targeting the MEK/ERK Pathway.,  82  (12): [PMID:31829592] [10.1021/acs.jnatprod.9b00646]

Source

Source(1):

• Scientific Literature