ID: ALA45773

Max Phase: Preclinical

Molecular Formula: C9H12ClN3

Molecular Weight: 197.67

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cccc(N2CCNCC2)n1

Standard InChI:  InChI=1S/C9H12ClN3/c10-8-2-1-3-9(12-8)13-6-4-11-5-7-13/h1-3,11H,4-7H2

Standard InChI Key:  KQFRTJUIRPBBAB-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: 197.67

Molecular Weight (Monoisotopic): 197.0720

AlogP: 1.14

#Rotatable Bonds: 1

Polar Surface Area: 28.16

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.78

CX LogP: 1.75

CX LogD: 0.36

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.69

Np Likeness Score: -1.78

References

1. Saari WS, Halczenko W, King SW, Huff JR, Guare JP, Hunt CA, Randall WC, Anderson PS, Lotti VJ, Taylor DA..  (1983)  Pyridinylpiperazines, a new class of selective alpha 2-adrenoceptor antagonists.,  26  (12): [PMID:6139479] [10.1021/jm00366a007]

2. Dukat M, Abdel-Rahman AA, Ismaiel AM, Ingher S, Teitler M, Gyermek L, Glennon RA..  (1996)  Structure-activity relationships for the binding of arylpiperazines and arylbiguanides at 5-HT3 serotonin receptors.,  39  (20): [PMID:8831767] [10.1021/jm9603936]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays