ID: ALA501690

Max Phase: Preclinical

Molecular Formula: C17H18N2

Molecular Weight: 250.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2ccccc2CCC2=NCCN2)cc1

Standard InChI:  InChI=1S/C17H18N2/c1-2-6-14(7-3-1)16-9-5-4-8-15(16)10-11-17-18-12-13-19-17/h1-9H,10-13H2,(H,18,19)

Standard InChI Key:  JSBQQJYINLIMNY-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: 250.35

Molecular Weight (Monoisotopic): 250.1470

AlogP: 3.29

#Rotatable Bonds: 4

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: 10.76

CX LogP: 3.30

CX LogD: 0.93

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: 0.00

References

1. Gentili F, Cardinaletti C, Vesprini C, Ghelfi F, Farande A, Giannella M, Piergentili A, Quaglia W, Mattioli L, Perfumi M, Hudson A, Pigini M..  (2008)  Novel ligands rationally designed for characterizing I2-imidazoline binding sites nature and functions.,  51  (16): [PMID:18661965] [10.1021/jm800400k]

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