30-13C-1-[3-Methyl-2-(4-methylpiperazin-1-yl)quinolin-4-yl]-1,27-dioxo-5,8,11,14,17,20,23-heptaoxa-2,26,28-triazatriacontan-30-oic Acid

ID: ALA2011593

PubChem CID: 77910658

Max Phase: Preclinical

Molecular Formula: C35H56N6O11

Molecular Weight: 736.86

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C35H56N6O11/c1-28-32(29-5-3-4-6-30(29)39-33(28)41-11-9-40(2)10-12-41)34(44)36-7-13-46-15-17-48-19-21-50-23-25-52-26-24-51-22-20-49-18-16-47-14-8-37-35(45)38-27-31(42)43/h3-6H,7-27H2,1-2H3,(H,36,44)(H,42,43)(H2,37,38,45)/i31+1

Standard InChI Key:  FQOUWLBNFDQPCQ-PNKYBBEISA-N

Molfile:  

     RDKit          2D

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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: 736.86

Molecular Weight (Monoisotopic): 736.4007

AlogP: 0.52

#Rotatable Bonds: 28

Polar Surface Area: 191.51

Molecular Species: ACID

HBA: 13

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 17

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: 7.50

CX LogP: -2.40

CX LogD: -2.59

Aromatic Rings: 2

Heavy Atoms: 52

QED Weighted: 0.09

Np Likeness Score: -0.83

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