ID: ALA4171440

Max Phase: Preclinical

Molecular Formula: C23H14N2O5

Molecular Weight: 398.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc2c(C3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc(=O)oc2c1

Standard InChI:  InChI=1S/C23H14N2O5/c1-11-6-7-12-14(9-18(26)28-17(12)8-11)19-15(10-24)22(25)30-21-13-4-2-3-5-16(13)29-23(27)20(19)21/h2-9,19H,25H2,1H3

Standard InChI Key:  BDZSICFYMDQQBW-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: 398.37

Molecular Weight (Monoisotopic): 398.0903

AlogP: 3.43

#Rotatable Bonds: 1

Polar Surface Area: 119.46

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.85

CX LogP: 2.35

CX LogD: 2.35

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.49

Np Likeness Score: -0.48

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