[13C]-(3-{2-[2-(2-{[3-Methyl-2-(4-methyl-piperazin-1-yl)-quinoline-4-carbony l]-amino}-ethoxy)-ethoxy]-ethyl}-ureido)-acetic acid

ID: ALA2011592

PubChem CID: 75083735

Max Phase: Preclinical

Molecular Formula: C25H36N6O6

Molecular Weight: 516.60

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C25H36N6O6/c1-18-22(19-5-3-4-6-20(19)29-23(18)31-11-9-30(2)10-12-31)24(34)26-7-13-36-15-16-37-14-8-27-25(35)28-17-21(32)33/h3-6H,7-17H2,1-2H3,(H,26,34)(H,32,33)(H2,27,28,35)/i21+1

Standard InChI Key:  WZFUDBWXCSNZLO-ODHDQMIASA-N

Molfile:  

     RDKit          2D

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  9 10  2  0
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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: 516.60

Molecular Weight (Monoisotopic): 516.2696

AlogP: 0.44

#Rotatable Bonds: 13

Polar Surface Area: 145.36

Molecular Species: ACID

HBA: 8

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.69

CX Basic pKa: 7.50

CX LogP: -2.16

CX LogD: -2.35

Aromatic Rings: 2

Heavy Atoms: 37

QED Weighted: 0.28

Np Likeness Score: -1.17

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