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1-(4-(2-(pyrrolidin-1-yl)ethyl)benzyl)pyrrolidine
ID: ALA3134137
Chembl Id: CHEMBL3134137
PubChem CID: 76322169
Max Phase: Preclinical
Molecular Formula: C17H26N2
Molecular Weight: 258.41
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1cc(CN2CCCC2)ccc1CCN1CCCC1
Standard InChI: InChI=1S/C17H26N2/c1-2-11-18(10-1)14-9-16-5-7-17(8-6-16)15-19-12-3-4-13-19/h5-8H,1-4,9-15H2
Standard InChI Key: MTKDNSQQIKTFKL-UHFFFAOYSA-N
Associated Targets(Human)
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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 258.41 | Molecular Weight (Monoisotopic): 258.2096 | AlogP: 2.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 9.87 | CX LogP: 2.96 | CX LogD: -1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.80 | Np Likeness Score: -1.02 |
References
| 1. Camerino MA, Zhong N, Dong A, Dickson BM, James LI, Baughman BM, Norris JL, Kireev DB, Janzen WP, Arrowsmith CH, Frye SV.. (2013) The structure-activity relationships of L3MBTL3 inhibitors: flexibility of the dimer interface., 4 (11): [PMID:24466405] [10.1039/c3md00197k] |
