ID: ALA416893

Max Phase: Preclinical

Molecular Formula: C17H18N2

Molecular Weight: 250.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C(CC2=NCCN2)c2ccccc2)cc1

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

Standard InChI Key:  RATCNRNTKXYAHW-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: 3.21

#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: 10.59

CX LogP: 3.07

CX LogD: 0.72

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.07

References

1. Baurin N, Vangrevelinghe E, Morin-Allory L, Mérour JY, Renard P, Payard M, Guillaumet G, Marot C..  (2000)  3D-QSAR CoMFA study on imidazolinergic I(2) ligands: a significant model through a combined exploration of structural diversity and methodology.,  43  (6): [PMID:10737743] [10.1021/jm991124t]

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