ID: ALA4282625

Max Phase: Preclinical

Molecular Formula: C22H22N2O3

Molecular Weight: 362.43

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccc2ccc(OCCCCCCn3cnc4ccccc43)cc2o1

Standard InChI:  InChI=1S/C22H22N2O3/c25-22-12-10-17-9-11-18(15-21(17)27-22)26-14-6-2-1-5-13-24-16-23-19-7-3-4-8-20(19)24/h3-4,7-12,15-16H,1-2,5-6,13-14H2

Standard InChI Key:  OPAGLBZAPWZRDG-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: 362.43

Molecular Weight (Monoisotopic): 362.1630

AlogP: 4.78

#Rotatable Bonds: 8

Polar Surface Area: 57.26

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.37

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.33

Np Likeness Score: -0.73

References

1. Hu Y, Shen Y, Wu X, Tu X, Wang GX..  (2018)  Synthesis and biological evaluation of coumarin derivatives containing imidazole skeleton as potential antibacterial agents.,  143  [PMID:29232586] [10.1016/j.ejmech.2017.11.100]

2. Hu Y, Shan L, Qiu T, Liu L, Chen J..  (2021)  Synthesis and biological evaluation of novel coumarin derivatives in rhabdoviral clearance.,  223  [PMID:34375787] [10.1016/j.ejmech.2021.113739]

Source

Source(1):

• Scientific Literature