ID: ALA386905

Max Phase: Preclinical

Molecular Formula: C17H15Br2NO3

Molecular Weight: 441.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C1CCc2ccc(c(Br)c2)Oc2cc(cc(Br)c2O)CCN1

Standard InChI:  InChI=1S/C17H15Br2NO3/c18-12-7-10-1-3-14(12)23-15-9-11(8-13(19)17(15)22)5-6-20-16(21)4-2-10/h1,3,7-9,22H,2,4-6H2,(H,20,21)

Standard InChI Key:  JGORQZKQHPVGIP-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: 441.12

Molecular Weight (Monoisotopic): 438.9419

AlogP: 4.31

#Rotatable Bonds: 0

Polar Surface Area: 58.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.10

CX Basic pKa:

CX LogP: 4.25

CX LogD: 3.77

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.64

Np Likeness Score: 1.58

References

1. Masuno MN, Pessah IN, Olmstead MM, Molinski TF..  (2006)  Simplified cyclic analogues of bastadin-5. Structure-activity relationships for modulation of the RyR1/FKBP12 Ca2+ channel complex.,  49  (15): [PMID:16854055] [10.1021/jm050708u]

2. Zieminska E, Lazarewicz JW, Couladouros EA, Moutsos VI, Pitsinos EN..  (2008)  Open-chain half-bastadins mimic the effects of cyclic bastadins on calcium homeostasis in cultured neurons.,  18  (21): [PMID:18851910] [10.1016/j.bmcl.2008.09.080]

Source

Source(1):

• Scientific Literature