ID: ALA2259970

Max Phase: Preclinical

Molecular Formula: C17H23Br3N2O3

Molecular Weight: 543.09

Molecule Type: Small molecule

Representations

Canonical SMILES:  CN1CCN(C(O)COc2c(Br)c(Br)c(Br)c3c2OC(C)(C)C3)CC1

Standard InChI:  InChI=1S/C17H23Br3N2O3/c1-17(2)8-10-12(18)13(19)14(20)16(15(10)25-17)24-9-11(23)22-6-4-21(3)5-7-22/h11,23H,4-9H2,1-3H3

Standard InChI Key:  FMQFEUFCLYYCQZ-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: 543.09

Molecular Weight (Monoisotopic): 539.9259

AlogP: 3.63

#Rotatable Bonds: 4

Polar Surface Area: 45.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.79

CX Basic pKa: 7.14

CX LogP: 4.20

CX LogD: 4.01

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.59

Np Likeness Score: 0.13

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