1,3-di[4-(7-chloro-4-quinolyl)hexahydro-1-pyrazinyl]propane

ID: ALA303933

Chembl Id: CHEMBL303933

Cas Number: 1261394-71-1

PubChem CID: 122262

Max Phase: Phase

Molecular Formula: C29H32Cl2N6

Molecular Weight: 535.52

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Piperaquine | Piperaquinoline | piperaquine|4085-31-8|Piperaquine phosphate|Piperaquinoline|1,3-Bis(4-(7-chloroquinolin-4-yl)piperazin-1-yl)propane|Piperaquine-d6|7-chloro-4-[4-[3-[4-(7-chloroquinolin-4-yl)piperazin-1-yl]propyl]piperazin-1-yl]quinoline|4,4'-(propane-1,3-diyldipiperazine-4,1-diyl)bis(7-chloroquinoline)|Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis[7-chloro-|A0HV2Q956Y|Quinoline, 4,4'-(1,3-propanediyldi-4,1-piperazinediyl)bis(7-chloro-|Quinoline, 4,4'-(trimethylenedi-4Show More⌵

Synonyms from Alternative Forms(2): Piperaquine phosphate | Piperaquine tetraphosphate

Canonical SMILES:  Clc1ccc2c(N3CCN(CCCN4CCN(c5ccnc6cc(Cl)ccc56)CC4)CC3)ccnc2c1

Standard InChI:  InChI=1S/C29H32Cl2N6/c30-22-2-4-24-26(20-22)32-8-6-28(24)36-16-12-34(13-17-36)10-1-11-35-14-18-37(19-15-35)29-7-9-33-27-21-23(31)3-5-25(27)29/h2-9,20-21H,1,10-19H2

Standard InChI Key:  UCRHFBCYFMIWHC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA303933

   PIPERAQUINE

2. Alternative Forms:

   

   ALA303933

   Piperaquine phosphate
3. 

   ALA303933

   PIPERAQUINE TETRAPHOSPHATE

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: 535.52

Molecular Weight (Monoisotopic): 534.2066

AlogP: 5.42

#Rotatable Bonds: 6

Polar Surface Area: 38.74

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.47

CX LogP: 5.27

CX LogD: 3.87

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.33

Np Likeness Score: -0.88

References

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22. Unpublished dataset, 

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Source

Source(3):

• Scientific Literature
• Clinical Candidates
• Fraunhofer HDAC6