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

ID: ALA122858

Chembl Id: CHEMBL122858

Cas Number: 93181-85-2

PubChem CID: 65836

Max Phase: Phase

Molecular Formula: C15H15Cl2N3O

Molecular Weight: 324.21

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Endixaprine | Endixaprine|93181-85-2|Endixaprine [INN]|SR-41378|1-(6-(2,4-Dichlorophenyl)-3-pyridazinyl)-4-piperidinol|SR 41378|1-[6-(2,4-dichlorophenyl)pyridazin-3-yl]piperidin-4-ol|V8674RM5KM|4-Piperidinol, 1-(6-(2,4-dichlorophenyl)-3-pyridazinyl)-|Endixaprina [INN-Spanish]|Endixaprina|Endixaprinum|Endixaprinum [INN-Latin]|BRN 6519926|UNII-V8674RM5KM|3-(4-Hydroxypiperidino)-6-(2,4-dichlorophenyl)pyridazine|6-(2,4-Dichlorophenyl)-3-(4-hydroxypiperidino)pyridazine|CHEMBL122858|SCHEMBL2110989|DTXShow More⌵

Canonical SMILES:  OC1CCN(c2ccc(-c3ccc(Cl)cc3Cl)nn2)CC1

Standard InChI:  InChI=1S/C15H15Cl2N3O/c16-10-1-2-12(13(17)9-10)14-3-4-15(19-18-14)20-7-5-11(21)6-8-20/h1-4,9,11,21H,5-8H2

Standard InChI Key:  COWWILCLLRVLSC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA122858

   ENDIXAPRINE

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: 324.21

Molecular Weight (Monoisotopic): 323.0592

AlogP: 3.41

#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: 3.04

CX LogD: 3.04

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.75

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