ID: ALA2259973

Max Phase: Preclinical

Molecular Formula: C22H24Br3FN2O3

Molecular Weight: 623.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2c(Br)c(Br)c(Br)c(OCC(O)N3CCN(c4ccc(F)cc4)CC3)c2O1

Standard InChI:  InChI=1S/C22H24Br3FN2O3/c1-22(2)11-15-17(23)18(24)19(25)21(20(15)31-22)30-12-16(29)28-9-7-27(8-10-28)14-5-3-13(26)4-6-14/h3-6,16,29H,7-12H2,1-2H3

Standard InChI Key:  INBCERQEBWAXEG-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: 623.16

Molecular Weight (Monoisotopic): 619.9321

AlogP: 5.35

#Rotatable Bonds: 5

Polar Surface Area: 45.17

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.79

CX Basic pKa: 4.91

CX LogP: 6.24

CX LogD: 6.24

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.46

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