1-[6-(2-Chloro-phenyl)-pyridazin-3-yl]-piperidin-4-ol

ID: ALA122135

Chembl Id: CHEMBL122135

Cas Number: 93181-81-8

PubChem CID: 65835

Max Phase: Phase

Molecular Formula: C15H16ClN3O

Molecular Weight: 289.77

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Lodaxaprine | Lodaxaprine|Lodaxaprine [INN]|93181-81-8|CM-40907|D59ZQ3VVMV|1-(6-(o-Chlorophenyl)-3-pyridazinyl)-4-piperidinol|1-(6-(2-Chlorophenyl)-3-pyridazinyl)-4-piperidinol|1-[6-(2-chlorophenyl)pyridazin-3-yl]piperidin-4-ol|1-[6-(2-chlorophenyl)-3-pyridazinyl]-4-piperidinol|Lodaxaprium [Latin]|Lodaxaprina [Spanish]|Lodaxaprina|Lodaxaprium|CM 40907|UNII-D59ZQ3VVMV|3-(4-Hydroxypiperidino)-6-(4-chlorophenyl)pyridazine|4-Piperidinol, 1-(6-(2-chlorophenyl)-3-pyridazinyl)-|3-(4-hydroxypiperidyl)-6Show More⌵

Canonical SMILES:  OC1CCN(c2ccc(-c3ccccc3Cl)nn2)CC1

Standard InChI:  InChI=1S/C15H16ClN3O/c16-13-4-2-1-3-12(13)14-5-6-15(18-17-14)19-9-7-11(20)8-10-19/h1-6,11,20H,7-10H2

Standard InChI Key:  USEZRIFSJXAMJD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA122135

   LODAXAPRINE

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: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 289.77

Molecular Weight (Monoisotopic): 289.0982

AlogP: 2.76

#Rotatable Bonds: 2

Polar Surface Area: 49.25

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.92

Np Likeness Score: -1.68

References

1. Hallot A, Brodin R, Merlier J, Brochard J, Chambon JP, Biziere K..  (1986)  Synthesis and activity of 6-aryl-3-(hydroxypolymethyleneamino)pyridazines in animal models of epilepsy.,  29  (3): [PMID:3950916] [10.1021/jm00153a011]

2. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

Source

Source(2):

• Scientific Literature
• USP Dictionary of USAN and International Drug Names