ID: ALA2058635

Max Phase: Preclinical

Molecular Formula: C11H12ClIN2

Molecular Weight: 334.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1CCC(Nc2ccc(I)cc2Cl)=N1

Standard InChI:  InChI=1S/C11H12ClIN2/c1-7-2-5-11(14-7)15-10-4-3-8(13)6-9(10)12/h3-4,6-7H,2,5H2,1H3,(H,14,15)

Standard InChI Key:  KLIBTBNNCGHLPY-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: 334.59

Molecular Weight (Monoisotopic): 333.9734

AlogP: 3.94

#Rotatable Bonds: 1

Polar Surface Area: 24.39

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.27

CX LogP: 3.62

CX LogD: 3.39

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.77

Np Likeness Score: -1.39

References

1. Schann S, Greney H, Gasparik V, Dontenwill M, Rascente C, Lacroix G, Monassier L, Bruban V, Feldman J, Ehrhardt JD, Bousquet P..  (2012)  Methylation of imidazoline related compounds leads to loss of α₂-adrenoceptor affinity. Synthesis and biological evaluation of selective I₁ imidazoline receptor ligands.,  20  (15): [PMID:22750139] [10.1016/j.bmc.2012.06.008]

2. 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]

3. 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