ID: ALA4162392

Max Phase: Preclinical

Molecular Formula: C21H13ClO7

Molecular Weight: 412.78

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2ccc(Cl)cc12

Standard InChI:  InChI=1S/C21H13ClO7/c22-10-5-6-16-13(7-10)12(9-18(25)28-16)14(8-17(23)24)19-20(26)11-3-1-2-4-15(11)29-21(19)27/h1-7,9,14,26H,8H2,(H,23,24)

Standard InChI Key:  LLWGUGLZKNSYPP-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: 412.78

Molecular Weight (Monoisotopic): 412.0350

AlogP: 3.87

#Rotatable Bonds: 4

Polar Surface Area: 117.95

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.66

CX Basic pKa:

CX LogP: 2.62

CX LogD: -3.01

Aromatic Rings: 4

Heavy Atoms: 29

QED Weighted: 0.49

Np Likeness Score: 0.26

References

1. Chougala BM, Samundeeswari S, Holiyachi M, Naik NS, Shastri LA, Dodamani S, Jalalpure S, Dixit SR, Joshi SD, Sunagar VA..  (2018)  Green, unexpected synthesis of bis-coumarin derivatives as potent anti-bacterial and anti-inflammatory agents.,  143  [PMID:29133055] [10.1016/j.ejmech.2017.10.072]

Source

Source(1):

• Scientific Literature