tert-Butyl 1-[3-Methyl-2-(4-methyl-1-piperazinyl)quinolin-4-yl]-1-oxo-5,8,11,14,17,20,23-heptaoxa-2-azapentacosan-25-ylcarbamate

ID: ALA2011599

PubChem CID: 70691531

Max Phase: Preclinical

Molecular Formula: C37H61N5O10

Molecular Weight: 735.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCNC(=O)OC(C)(C)C

Standard InChI:  InChI=1S/C37H61N5O10/c1-30-33(31-8-6-7-9-32(31)40-34(30)42-14-12-41(5)13-15-42)35(43)38-10-16-45-18-20-47-22-24-49-26-28-51-29-27-50-25-23-48-21-19-46-17-11-39-36(44)52-37(2,3)4/h6-9H,10-29H2,1-5H3,(H,38,43)(H,39,44)

Standard InChI Key:  NODLIVGDESORFX-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011599

   tert-butyl N-[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]ethyl]carbamate

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: 735.92

Molecular Weight (Monoisotopic): 735.4418

AlogP: 2.67

#Rotatable Bonds: 26

Polar Surface Area: 151.41

Molecular Species: NEUTRAL

HBA: 13

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 15

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.63

CX LogD: 2.28

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.14

Np Likeness Score: -0.82

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