3-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-3-(6-methoxy-2-oxo-2H-chromen-4-yl)propanoic acid

ID: ALA4173071

Chembl Id: CHEMBL4173071

PubChem CID: 145949697

Max Phase: Preclinical

Molecular Formula: C22H16O8

Molecular Weight: 408.36

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2oc(=O)cc(C(CC(=O)O)c3c(O)c4ccccc4oc3=O)c2c1

Standard InChI:  InChI=1S/C22H16O8/c1-28-11-6-7-17-14(8-11)13(10-19(25)29-17)15(9-18(23)24)20-21(26)12-4-2-3-5-16(12)30-22(20)27/h2-8,10,15,26H,9H2,1H3,(H,23,24)

Standard InChI Key:  MJAQLOGGTSFKJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4173071

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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

Calculated Properties

Molecular Weight: 408.36

Molecular Weight (Monoisotopic): 408.0845

AlogP: 3.22

#Rotatable Bonds: 5

Polar Surface Area: 127.18

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.55

CX Basic pKa:

CX LogP: 1.85

CX LogD: -3.64

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.48

Np Likeness Score: 0.46

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