ID: ALA295764

Max Phase: Preclinical

Molecular Formula: C9H12IN3

Molecular Weight: 289.12

Molecule Type: Small molecule

Representations

Canonical SMILES:  Ic1cccnc1N1CCNCC1

Standard InChI:  InChI=1S/C9H12IN3/c10-8-2-1-3-12-9(8)13-6-4-11-5-7-13/h1-3,11H,4-7H2

Standard InChI Key:  YEMFQTAXPFSLAE-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: 289.12

Molecular Weight (Monoisotopic): 289.0076

AlogP: 1.10

#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: 8.75

CX LogP: 1.85

CX LogD: 0.48

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.78

Np Likeness Score: -1.33

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]

Source

Source(1):

• Scientific Literature