ID: ALA4169666

Max Phase: Preclinical

Molecular Formula: C28H19NO7

Molecular Weight: 481.46

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)C1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1cc(=O)oc2c1ccc1ccccc12

Standard InChI:  InChI=1S/C28H19NO7/c1-2-33-27(31)23-21(22-25(36-26(23)29)17-9-5-6-10-19(17)34-28(22)32)18-13-20(30)35-24-15-8-4-3-7-14(15)11-12-16(18)24/h3-13,21H,2,29H2,1H3

Standard InChI Key:  CPZOZZDGOHXMFW-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: 481.46

Molecular Weight (Monoisotopic): 481.1162

AlogP: 4.31

#Rotatable Bonds: 3

Polar Surface Area: 121.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -0.07

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