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1-(4-(4-(pyrrolidin-1-yl)piperidin-1-yl)phenethyl)azepane
ID: ALA3134125
Chembl Id: CHEMBL3134125
PubChem CID: 76318504
Max Phase: Preclinical
Molecular Formula: C23H37N3
Molecular Weight: 355.57
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: c1cc(N2CCC(N3CCCC3)CC2)ccc1CCN1CCCCCC1
Standard InChI: InChI=1S/C23H37N3/c1-2-4-15-24(14-3-1)18-11-21-7-9-22(10-8-21)26-19-12-23(13-20-26)25-16-5-6-17-25/h7-10,23H,1-6,11-20H2
Standard InChI Key: SYGXBYXYFFPDTG-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: 355.57 | Molecular Weight (Monoisotopic): 355.2987 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| 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: 10.41 | CX LogP: 4.04 | CX LogD: -1.26 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.78 | Np Likeness Score: -1.09 |
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] |
