3-Methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide

ID: ALA2011590

PubChem CID: 70689424

Max Phase: Preclinical

Molecular Formula: C37H48N6O

Molecular Weight: 592.83

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCCCNc1c2c(nc3ccccc13)CCCC2

Standard InChI:  InChI=1S/C37H48N6O/c1-27-34(28-15-7-10-18-31(28)41-36(27)43-25-23-42(2)24-26-43)37(44)39-22-14-6-4-3-5-13-21-38-35-29-16-8-11-19-32(29)40-33-20-12-9-17-30(33)35/h7-8,10-11,15-16,18-19H,3-6,9,12-14,17,20-26H2,1-2H3,(H,38,40)(H,39,44)

Standard InChI Key:  JAHLECOUHIQGMD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011590

   3-methyl-2-(4-methylpiperazin-1-yl)-N-[8-(1,2,3,4-tetrahydroacridin-9-ylamino)octyl]quinoline-4-carboxamide

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

Calculated Properties

Molecular Weight: 592.83

Molecular Weight (Monoisotopic): 592.3890

AlogP: 6.90

#Rotatable Bonds: 12

Polar Surface Area: 73.39

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 8.91

CX LogP: 7.38

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 44

QED Weighted: 0.17

Np Likeness Score: -0.87

References

1. Cappelli A, Manini M, Paolino M, Gallelli A, Anzini M, Mennuni L, Del Cadia M, De Rienzo F, Menziani MC, Vomero S..  (2011)  Bivalent Ligands for the Serotonin 5-HT3 Receptor.,  2  (8): [PMID:24900351] [10.1021/ml2000388]

Source

Source(1):

• Scientific Literature