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4-(pyrrolidin-1-yl)-1-(3-(pyrrolidin-1-ylmethyl)phenyl)piperidine
ID: ALA3134136
Chembl Id: CHEMBL3134136
PubChem CID: 76336633
Max Phase: Preclinical
Molecular Formula: C20H31N3
Molecular Weight: 313.49
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1cc(CN2CCCC2)cc(N2CCC(N3CCCC3)CC2)c1
Standard InChI: InChI=1S/C20H31N3/c1-2-11-21(10-1)17-18-6-5-7-20(16-18)23-14-8-19(9-15-23)22-12-3-4-13-22/h5-7,16,19H,1-4,8-15,17H2
Standard InChI Key: ALCYGWOERAZZMT-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: 313.49 | Molecular Weight (Monoisotopic): 313.2518 | AlogP: 3.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 9.72 | Molecular Species: BASE | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 10.12 | CX LogP: 2.86 | CX LogD: -1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.41 |
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] |
