ID: ALA4289926

Max Phase: Preclinical

Molecular Formula: C20H25N3O3

Molecular Weight: 355.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cc(=O)oc2cc(OCCCCCCCCn3cncn3)ccc12

Standard InChI:  InChI=1S/C20H25N3O3/c1-16-12-20(24)26-19-13-17(8-9-18(16)19)25-11-7-5-3-2-4-6-10-23-15-21-14-22-23/h8-9,12-15H,2-7,10-11H2,1H3

Standard InChI Key:  UCSWIYOSJRXPDJ-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: 355.44

Molecular Weight (Monoisotopic): 355.1896

AlogP: 4.11

#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: 3.82

CX LogD: 3.82

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: -1.02

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