ID: ALA337862

Max Phase: Preclinical

Molecular Formula: C16H17N3

Molecular Weight: 251.33

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(-c2ccccc2NCC2=NCCN2)cc1

Standard InChI:  InChI=1S/C16H17N3/c1-2-6-13(7-3-1)14-8-4-5-9-15(14)19-12-16-17-10-11-18-16/h1-9,19H,10-12H2,(H,17,18)

Standard InChI Key:  RJDGUOVDCSODNG-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: 251.33

Molecular Weight (Monoisotopic): 251.1422

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 36.42

Molecular Species: BASE

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.33

CX LogP: 2.16

CX LogD: 0.35

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.88

Np Likeness Score: -0.68

References

1. Gentili F, Bousquet P, Brasili L, Caretto M, Carrieri A, Dontenwill M, Giannella M, Marucci G, Perfumi M, Piergentili A, Quaglia W, Rascente C, Pigini M..  (2002)  Alpha2-adrenoreceptors profile modulation and high antinociceptive activity of (S)-(-)-2-[1-(biphenyl-2-yloxy)ethyl]-4,5-dihydro-1H-imidazole.,  45  (1): [PMID:11754577] [10.1021/jm0110082]

2. Bishop MJ, Barvian KA, Berman J, Bigham EC, Garrison DT, Gobel MJ, Hodson SJ, Irving PE, Liacos JA, Navas F, Saussy DL, Speake JD..  (2002)  alpha(1)-Adrenoceptor agonists: the identification of novel alpha(1A )subtype selective 2'-heteroaryl-2-(phenoxymethyl)imidazolines.,  12  (3): [PMID:11814822] [10.1016/s0960-894x(01)00764-8]

3. 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]

4. Giusepponi ME, Cifani C, Micioni Di Bonaventura MV, Mattioli L, Hudson A, Diamanti E, Del Bello F, Giannella M, Mammoli V, Paoletti CD, Piergentili A, Pigini M, Quaglia W..  (2016)  Combined Interactions with I1-, I2-Imidazoline Binding Sites and α2-Adrenoceptors To Manage Opioid Addiction.,  7  (10): [PMID:27774136] [10.1021/acsmedchemlett.6b00290]

Source

Source(1):

• Scientific Literature