ID: ALA4280270

Max Phase: Preclinical

Molecular Formula: C19H23N3O3

Molecular Weight: 341.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccc2ccc(OCCCCCCCCn3cncn3)cc2o1

Standard InChI:  InChI=1S/C19H23N3O3/c23-19-10-8-16-7-9-17(13-18(16)25-19)24-12-6-4-2-1-3-5-11-22-15-20-14-21-22/h7-10,13-15H,1-6,11-12H2

Standard InChI Key:  VYXDHEPDKZIZFZ-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: 341.41

Molecular Weight (Monoisotopic): 341.1739

AlogP: 3.80

#Rotatable Bonds: 10

Polar Surface Area: 70.15

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 2.07

CX LogP: 3.52

CX LogD: 3.52

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.41

Np Likeness Score: -0.76

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]

Source

Source(1):

• Scientific Literature