ID: ALA2259974

Max Phase: Preclinical

Molecular Formula: C21H24Br3N3O3

Molecular Weight: 606.15

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(c4ccccn4)CC3)c2O1

Standard InChI:  InChI=1S/C21H24Br3N3O3/c1-21(2)11-13-16(22)17(23)18(24)20(19(13)30-21)29-12-15(28)27-9-7-26(8-10-27)14-5-3-4-6-25-14/h3-6,15,28H,7-12H2,1-2H3

Standard InChI Key:  MFBAYXZJCOZHAB-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: 606.15

Molecular Weight (Monoisotopic): 602.9368

AlogP: 4.60

#Rotatable Bonds: 5

Polar Surface Area: 58.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.79

CX Basic pKa: 5.72

CX LogP: 5.47

CX LogD: 5.46

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.50

Np Likeness Score: -0.60

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