ID: ALA288951

Max Phase: Preclinical

Molecular Formula: C11H18N2

Molecular Weight: 178.28

Molecule Type: Small molecule

Representations

Canonical SMILES:  C1CN=C(NC(C2CC2)C2CC2)C1

Standard InChI:  InChI=1S/C11H18N2/c1-2-10(12-7-1)13-11(8-3-4-8)9-5-6-9/h8-9,11H,1-7H2,(H,12,13)

Standard InChI Key:  YBMVUXMKXCIESU-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: 178.28

Molecular Weight (Monoisotopic): 178.1470

AlogP: 1.96

#Rotatable Bonds: 3

Polar Surface Area: 24.39

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 11.14

CX LogP: 1.39

CX LogD: -1.01

Aromatic Rings: 0

Heavy Atoms: 13

QED Weighted: 0.70

Np Likeness Score: -0.51

References

1. Schann S, Bruban V, Pompermayer K, Feldman J, Pfeiffer B, Renard P, Scalbert E, Bousquet P, Ehrhardt JD..  (2001)  Synthesis and biological evaluation of pyrrolinic isosteres of rilmenidine. Discovery of cis-/trans-dicyclopropylmethyl-(4,5-dimethyl-4,5-dihydro-3H-pyrrol-2-yl)-amine (LNP 509), an I1 imidazoline receptor selective ligand with hypotensive activity.,  44  (10): [PMID:11334568] [10.1021/jm001111b]

2. Nicolotti O, Carotti A, Carrieri A, Pigini M, Gentili F, Brasili L, Giannella M, Quaglia W, Piergentili A, Bousquet P, Dontenwill M.  (2004)  Alpha2-Adrenergic Receptors in Intestinal Epithelial Cells: Mechanisms of Signaling, Role, and Regulation,  13  (3): [10.1007/s00044-004-0023-9]

Source

Source(1):

• Scientific Literature