2-(3-Methyl-2,5-dioxo-pyrrolidin-1-yl)-benzoic acid 1-(2-ethoxy-ethyl)-piperidin-3-ylmethyl ester

ID: ALA308976

Chembl Id: CHEMBL308976

PubChem CID: 44312431

Max Phase: Preclinical

Molecular Formula: C22H30N2O5

Molecular Weight: 402.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCN1CCCC(COC(=O)c2ccccc2N2C(=O)CC(C)C2=O)C1

Standard InChI:  InChI=1S/C22H30N2O5/c1-3-28-12-11-23-10-6-7-17(14-23)15-29-22(27)18-8-4-5-9-19(18)24-20(25)13-16(2)21(24)26/h4-5,8-9,16-17H,3,6-7,10-15H2,1-2H3

Standard InChI Key:  MIPGLAKJESYWKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA308976

   [1-(2-Ethoxyethyl)piperidin-3-yl]methyl 2-(3-methyl-2,5-dioxopyrrolidin-1-yl)benzoate

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: 402.49

Molecular Weight (Monoisotopic): 402.2155

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 76.15

Molecular Species: BASE

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.98

CX LogP: 2.27

CX LogD: 0.68

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.43

References

1. Bergmeier SC, Lapinsky DJ, Free RB, McKay DB..  (1999)  Ring E analogs of methyllycaconitine (MLA) as novel nicotinic antagonists.,  9  (15): [PMID:10465558] [10.1016/s0960-894x(99)00378-9]

Source

Source(1):

• Scientific Literature