ID: ALA2259969

Max Phase: Preclinical

Molecular Formula: C17H22Br3NO3

Molecular Weight: 528.08

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCCCC3)c2O1

Standard InChI:  InChI=1S/C17H22Br3NO3/c1-17(2)8-10-12(18)13(19)14(20)16(15(10)24-17)23-9-11(22)21-6-4-3-5-7-21/h11,22H,3-9H2,1-2H3

Standard InChI Key:  LUJKSZUHRJCCNH-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: 528.08

Molecular Weight (Monoisotopic): 524.9150

AlogP: 4.87

#Rotatable Bonds: 4

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: 5.74

CX LogP: 5.21

CX LogD: 5.20

Aromatic Rings: 1

Heavy Atoms: 24

QED Weighted: 0.57

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