N,N'-(3,6,9,12,15,18,21,24,27-Nonaoxanonacosane-1,29-diyl)bis[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamide]

ID: ALA2011588

PubChem CID: 70685201

Max Phase: Preclinical

Molecular Formula: C52H78N8O11

Molecular Weight: 991.24

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C52H78N8O11/c1-41-47(43-9-5-7-11-45(43)55-49(41)59-19-15-57(3)16-20-59)51(61)53-13-23-63-25-27-65-29-31-67-33-35-69-37-39-71-40-38-70-36-34-68-32-30-66-28-26-64-24-14-54-52(62)48-42(2)50(60-21-17-58(4)18-22-60)56-46-12-8-6-10-44(46)48/h5-12H,13-40H2,1-4H3,(H,53,61)(H,54,62)

Standard InChI Key:  JQLTWKBKUQSAIX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011588

   3-methyl-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-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: 991.24

Molecular Weight (Monoisotopic): 990.5790

AlogP: 3.21

#Rotatable Bonds: 34

Polar Surface Area: 180.01

Molecular Species: NEUTRAL

HBA: 17

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.80

CX LogP: 3.94

CX LogD: 3.23

Aromatic Rings: 4

Heavy Atoms: 71

QED Weighted: 0.07

Np Likeness Score: -0.52

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