ID: ALA2259971

Max Phase: Preclinical

Molecular Formula: C14H18Br3NO3

Molecular Weight: 488.01

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C14H18Br3NO3/c1-14(2)5-7-9(15)10(16)11(17)13(12(7)21-14)20-6-8(19)18(3)4/h8,19H,5-6H2,1-4H3

Standard InChI Key:  HHWKWPCRNYWAFB-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: 488.01

Molecular Weight (Monoisotopic): 484.8837

AlogP: 3.95

#Rotatable Bonds: 4

Polar Surface Area: 41.93

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.80

CX Basic pKa: 7.22

CX LogP: 4.36

CX LogD: 4.14

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.52

Np Likeness Score: 0.45

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