ID: ALA50016

Max Phase: Preclinical

Molecular Formula: C9H11Cl2N3

Molecular Weight: 232.11

Molecule Type: Small molecule

Representations

Canonical SMILES:  Clc1cnc(N2CCNCC2)c(Cl)c1

Standard InChI:  InChI=1S/C9H11Cl2N3/c10-7-5-8(11)9(13-6-7)14-3-1-12-2-4-14/h5-6,12H,1-4H2

Standard InChI Key:  BOJIHPXIMSXHDU-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: 232.11

Molecular Weight (Monoisotopic): 231.0330

AlogP: 1.80

#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: 8.74

CX LogP: 2.13

CX LogD: 0.78

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.80

Np Likeness Score: -1.85

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