ID: ALA4293617

Max Phase: Preclinical

Molecular Formula: C17H21BrO3

Molecular Weight: 353.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1ccc2ccc(OCCCCCCCCBr)cc2o1

Standard InChI:  InChI=1S/C17H21BrO3/c18-11-5-3-1-2-4-6-12-20-15-9-7-14-8-10-17(19)21-16(14)13-15/h7-10,13H,1-6,11-12H2

Standard InChI Key:  ULELWDOBJIEPTI-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: 353.26

Molecular Weight (Monoisotopic): 352.0674

AlogP: 4.91

#Rotatable Bonds: 9

Polar Surface Area: 39.44

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.37

Np Likeness Score: 0.14

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