ID: ALA513378

Max Phase: Preclinical

Molecular Formula: C20H18Cl2O5

Molecular Weight: 409.27

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)=CCc1c(O)cc(O)c2c1C(=O)c1c(O)c(Cl)c(C)c(Cl)c1OC2

Standard InChI:  InChI=1S/C20H18Cl2O5/c1-8(2)4-5-10-12(23)6-13(24)11-7-27-20-15(18(25)14(10)11)19(26)16(21)9(3)17(20)22/h4,6,23-24,26H,5,7H2,1-3H3

Standard InChI Key:  XCFFTGALQWABRD-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 409.27

Molecular Weight (Monoisotopic): 408.0531

AlogP: 5.05

#Rotatable Bonds: 2

Polar Surface Area: 86.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.26

CX Basic pKa:

CX LogP: 6.22

CX LogD: 5.81

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.60

Np Likeness Score: 1.64

References

1. Li E, Jiang L, Guo L, Zhang H, Che Y..  (2008)  Pestalachlorides A-C, antifungal metabolites from the plant endophytic fungus Pestalotiopsis adusta.,  16  (17): [PMID:18694644] [10.1016/j.bmc.2008.07.075]

2. 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