N,N'-(Hexane-1,6-diyl)bis[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide]

ID: ALA2011469

PubChem CID: 70687357

Max Phase: Preclinical

Molecular Formula: C38H50N8O2

Molecular Weight: 650.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCCCCCNC(=O)c1c(C)c(N2CCN(C)CC2)nc2ccccc12

Standard InChI:  InChI=1S/C38H50N8O2/c1-27-33(29-13-7-9-15-31(29)41-35(27)45-23-19-43(3)20-24-45)37(47)39-17-11-5-6-12-18-40-38(48)34-28(2)36(46-25-21-44(4)22-26-46)42-32-16-10-8-14-30(32)34/h7-10,13-16H,5-6,11-12,17-26H2,1-4H3,(H,39,47)(H,40,48)

Standard InChI Key:  KSCRMMICZJKBQC-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011469

   3-methyl-N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]-2-(4-methylpiperazin-1-yl)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: 650.87

Molecular Weight (Monoisotopic): 650.4057

AlogP: 4.62

#Rotatable Bonds: 11

Polar Surface Area: 96.94

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 7.80

CX LogP: 5.83

CX LogD: 5.12

Aromatic Rings: 4

Heavy Atoms: 48

QED Weighted: 0.23

Np Likeness Score: -0.61

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