ID: ALA3408297

Max Phase: Preclinical

Molecular Formula: C10H11BrN2O2

Molecular Weight: 271.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC1=NCC(COc2ccccc2Br)O1

Standard InChI:  InChI=1S/C10H11BrN2O2/c11-8-3-1-2-4-9(8)14-6-7-5-13-10(12)15-7/h1-4,7H,5-6H2,(H2,12,13)

Standard InChI Key:  GUVAJKCAUCHQID-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: 271.11

Molecular Weight (Monoisotopic): 270.0004

AlogP: 1.54

#Rotatable Bonds: 3

Polar Surface Area: 56.84

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.56

CX LogP: 2.15

CX LogD: 1.76

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.91

Np Likeness Score: -0.02

References

1. Gasparik V, Greney H, Schann S, Feldman J, Fellmann L, Ehrhardt JD, Bousquet P..  (2015)  Synthesis and biological evaluation of 2-aryliminopyrrolidines as selective ligands for I1 imidazoline receptors: discovery of new sympatho-inhibitory hypotensive agents with potential beneficial effects in metabolic syndrome.,  58  (2): [PMID:25521963] [10.1021/jm501456p]

2. Vucicevic J, Srdic-Rajic T, Pieroni M, Laurila JM, Perovic V, Tassini S, Azzali E, Costantino G, Glisic S, Agbaba D, Scheinin M, Nikolic K, Radi M, Veljkovic N..  (2016)  A combined ligand- and structure-based approach for the identification of rilmenidine-derived compounds which synergize the antitumor effects of doxorubicin.,  24  (14): [PMID:27265687] [10.1016/j.bmc.2016.05.043]

Source

Source(1):

• Scientific Literature