tert-butyl 2-(2-(2-(3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido)ethoxy)ethoxy)ethylcarbamate

ID: ALA2011598

PubChem CID: 70695733

Max Phase: Preclinical

Molecular Formula: C27H41N5O5

Molecular Weight: 515.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H41N5O5/c1-20-23(21-8-6-7-9-22(21)30-24(20)32-14-12-31(5)13-15-32)25(33)28-10-16-35-18-19-36-17-11-29-26(34)37-27(2,3)4/h6-9H,10-19H2,1-5H3,(H,28,33)(H,29,34)

Standard InChI Key:  NCRXNBZLAOHEGG-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011598

   tert-butyl N-[2-[2-[2-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]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: 515.66

Molecular Weight (Monoisotopic): 515.3108

AlogP: 2.58

#Rotatable Bonds: 11

Polar Surface Area: 105.26

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: 7.50

CX LogP: 2.87

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.44

Np Likeness Score: -1.16

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