36-13C-1-[3-Methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,33-dioxo-5,8,11,14,17,20,23,26,29-nonaoxa-2,32,34-triazahexatriacontan-36-oic Acid

ID: ALA2011594

PubChem CID: 70687363

Max Phase: Preclinical

Molecular Formula: C39H64N6O13

Molecular Weight: 824.97

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(N2CCN(C)CC2)nc2ccccc2c1C(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)NC[13C](=O)O

Standard InChI:  InChI=1S/C39H64N6O13/c1-32-36(33-5-3-4-6-34(33)43-37(32)45-11-9-44(2)10-12-45)38(48)40-7-13-50-15-17-52-19-21-54-23-25-56-27-29-58-30-28-57-26-24-55-22-20-53-18-16-51-14-8-41-39(49)42-31-35(46)47/h3-6H,7-31H2,1-2H3,(H,40,48)(H,46,47)(H2,41,42,49)/i35+1

Standard InChI Key:  RZWSWDNYRNUBMS-UORCZKMVSA-N

Molfile:  

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M  ISO  1   6  13
M  END

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: 824.97

Molecular Weight (Monoisotopic): 824.4531

AlogP: 0.56

#Rotatable Bonds: 34

Polar Surface Area: 209.97

Molecular Species: ACID

HBA: 15

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 19

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: 7.50

CX LogP: -2.49

CX LogD: -2.68

Aromatic Rings: 2

Heavy Atoms: 58

QED Weighted: 0.07

Np Likeness Score: -0.75

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