ID: ALA2259972

Max Phase: Preclinical

Molecular Formula: C16H22Br3NO3

Molecular Weight: 516.07

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C16H22Br3NO3/c1-5-20(6-2)10(21)8-22-15-13(19)12(18)11(17)9-7-16(3,4)23-14(9)15/h10,21H,5-8H2,1-4H3

Standard InChI Key:  STHBPLHXEPPZCZ-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: 516.07

Molecular Weight (Monoisotopic): 512.9150

AlogP: 4.73

#Rotatable Bonds: 6

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.79

CX Basic pKa: 7.77

CX LogP: 5.07

CX LogD: 4.54

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.44

Np Likeness Score: 0.19

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