ID: ALA3904276

Max Phase: Preclinical

Molecular Formula: C11H15N3

Molecular Weight: 189.26

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1NCC1=NCCN1

Standard InChI:  InChI=1S/C11H15N3/c1-9-4-2-3-5-10(9)14-8-11-12-6-7-13-11/h2-5,14H,6-8H2,1H3,(H,12,13)

Standard InChI Key:  WOYZHFHQSIRZAK-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: 189.26

Molecular Weight (Monoisotopic): 189.1266

AlogP: 1.41

#Rotatable Bonds: 3

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: 1.03

CX LogD: -0.78

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.75

Np Likeness Score: -1.16

References

1. 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