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

ID: ALA75841

Chembl Id: CHEMBL75841

PubChem CID: 44312446

Max Phase: Preclinical

Molecular Formula: C19H24N2O4

Molecular Weight: 344.41

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1CC(=O)N(c2ccccc2C(=O)OCC2CCCN(C)C2)C1=O

Standard InChI:  InChI=1S/C19H24N2O4/c1-13-10-17(22)21(18(13)23)16-8-4-3-7-15(16)19(24)25-12-14-6-5-9-20(2)11-14/h3-4,7-8,13-14H,5-6,9-12H2,1-2H3

Standard InChI Key:  JEBIQDWUBWGGRV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA75841

   (1-Methylpiperidin-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: 344.41

Molecular Weight (Monoisotopic): 344.1736

AlogP: 2.08

#Rotatable Bonds: 4

Polar Surface Area: 66.92

Molecular Species: BASE

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.06

CX LogP: 1.96

CX LogD: 0.30

Aromatic Rings: 1

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -0.02

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