ID: ALA4127938

Max Phase: Preclinical

Molecular Formula: C15H17BrO4

Molecular Weight: 341.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1c(Br)c(OC)c(C(C)=O)c2c1C=CC(C)(C)O2

Standard InChI:  InChI=1S/C15H17BrO4/c1-8(17)10-12-9(6-7-15(2,3)20-12)13(18-4)11(16)14(10)19-5/h6-7H,1-5H3

Standard InChI Key:  UEONWFOAVQSBSL-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: 341.20

Molecular Weight (Monoisotopic): 340.0310

AlogP: 3.85

#Rotatable Bonds: 3

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.88

CX LogD: 2.88

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: 1.79

References

1. Ponnusamy T, Alagumuthu M, Thamaraiselvi S..  (2018)  Drug efficacy of novel 3-O-methoxy-4-halo disubstituted 5,7-dimethoxy chromans; evaluated via DNA gyrase inhibition, bacterial cell wall lesion and antibacterial prospective.,  26  (12): [PMID:29803359] [10.1016/j.bmc.2018.05.016]

Source

Source(1):

• Scientific Literature