ID: ALA1204384

Max Phase: Preclinical

Molecular Formula: C9H12ClN3

Molecular Weight: 161.21

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cl.c1ccc(NC2=NCCN2)cc1

Standard InChI:  InChI=1S/C9H11N3.ClH/c1-2-4-8(5-3-1)12-9-10-6-7-11-9;/h1-5H,6-7H2,(H2,10,11,12);1H

Standard InChI Key:  PFRNBEPKERESDS-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: 161.21

Molecular Weight (Monoisotopic): 161.0953

AlogP: 1.06

#Rotatable Bonds: 1

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: 10.09

CX LogP: 1.28

CX LogD: -0.96

Aromatic Rings: 1

Heavy Atoms: 12

QED Weighted: 0.65

Np Likeness Score: -0.68

References

1. Rodriguez F, Rozas I, Ortega JE, Erdozain AM, Meana JJ, Callado LF, Callado LF..  (2008)  Guanidine and 2-aminoimidazoline aromatic derivatives as alpha2-adrenoceptor antagonists. 2. Exploring alkyl linkers for new antidepressants.,  51  (11): [PMID:18459731] [10.1021/jm800026x]

2. Inoue T, Morita M, Tojo T, Nagashima A, Moritomo A, Miyake H..  (2013)  Novel 1H-imidazol-2-amine derivatives as potent and orally active vascular adhesion protein-1 (VAP-1) inhibitors for diabetic macular edema treatment.,  21  (13): [PMID:23664164] [10.1016/j.bmc.2013.04.011]

3. Timmermans PB, van Zwieten PA..  (1977)  Quantitative structure-activity relationships in centrally acting imidazolidines structurally related to clonidine.,  20  (12): [PMID:201756] [10.1021/jm00222a020]

Source

Source(1):

• Scientific Literature