tert-Butyl 6-[3-Methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carboxamido]hexylcarbamate

ID: ALA2011595

PubChem CID: 70685202

Max Phase: Preclinical

Molecular Formula: C27H41N5O3

Molecular Weight: 483.66

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C27H41N5O3/c1-20-23(25(33)28-14-10-6-7-11-15-29-26(34)35-27(2,3)4)21-12-8-9-13-22(21)30-24(20)32-18-16-31(5)17-19-32/h8-9,12-13H,6-7,10-11,14-19H2,1-5H3,(H,28,33)(H,29,34)

Standard InChI Key:  QPTXZWUCCHJHIL-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011595

   tert-butyl N-[6-[[3-methyl-2-(4-methylpiperazin-1-yl)quinoline-4-carbonyl]amino]hexyl]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: 483.66

Molecular Weight (Monoisotopic): 483.3209

AlogP: 4.11

#Rotatable Bonds: 9

Polar Surface Area: 86.80

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 4.43

CX LogD: 4.08

Aromatic Rings: 2

Heavy Atoms: 35

QED Weighted: 0.52

Np Likeness Score: -1.00

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