tert-Butyl 1-[3-Methyl-2-(4-methyl-1-piperazinyl)quinolin-4-yl]-1-oxo-5,8,11,14,17,20,23,26,29-nonaoxa-2-azahentriacontan-31-ylcarbamate

ID: ALA2011600

PubChem CID: 70693624

Max Phase: Preclinical

Molecular Formula: C41H69N5O12

Molecular Weight: 824.03

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C41H69N5O12/c1-34-37(35-8-6-7-9-36(35)44-38(34)46-14-12-45(5)13-15-46)39(47)42-10-16-49-18-20-51-22-24-53-26-28-55-30-32-57-33-31-56-29-27-54-25-23-52-21-19-50-17-11-43-40(48)58-41(2,3)4/h6-9H,10-33H2,1-5H3,(H,42,47)(H,43,48)

Standard InChI Key:  GILNYWJBQPUMRB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2011600

   tert-butyl 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]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: 824.03

Molecular Weight (Monoisotopic): 823.4943

AlogP: 2.70

#Rotatable Bonds: 32

Polar Surface Area: 169.87

Molecular Species: NEUTRAL

HBA: 15

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.54

CX LogD: 2.19

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.10

Np Likeness Score: -0.74

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