ID: ALA2259968

Max Phase: Preclinical

Molecular Formula: C15H20Br3NO3

Molecular Weight: 502.04

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2

Standard InChI:  InChI=1S/C15H20Br3NO3/c1-7(2)19-9(20)6-21-14-12(18)11(17)10(16)8-5-15(3,4)22-13(8)14/h7,9,19-20H,5-6H2,1-4H3

Standard InChI Key:  QYCUPOPALGGQDP-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: 502.04

Molecular Weight (Monoisotopic): 498.8993

AlogP: 4.38

#Rotatable Bonds: 5

Polar Surface Area: 50.72

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.09

CX Basic pKa: 8.59

CX LogP: 4.75

CX LogD: 3.53

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.46

Np Likeness Score: 0.51

References

1. Kossakowski J, Ostrowska K, Struga M, Stefanska J.  (2009)  Synthesis of new derivatives of 2,2-dimethyl-2,3-dihydro-7-benzo[b]furanol with potential antimicrobial activity,  18  (7): [10.1007/s00044-008-9149-5]

Source

Source(1):

• Scientific Literature