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ID: ALA4101921
Max Phase: Preclinical
Molecular Formula: C28H34N2
Molecular Weight: 398.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
Standard InChI: InChI=1S/C28H34N2/c1-4-12-25(13-5-1)18-10-19-29-20-11-21-30(23-27-16-8-3-9-17-27)28(24-29)22-26-14-6-2-7-15-26/h1-9,12-17,28H,10-11,18-24H2/t28-/m0/s1
Standard InChI Key: OEDKVALKSDLTND-NDEPHWFRSA-N
Associated Targets(non-human)
SIGMAR1 Sigma-1 receptor (3326 Activities)
Tmem97 Sigma intracellular receptor 2 (922 Activities)
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ERG2 C-8 sterol isomerase (237 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 398.59 | Molecular Weight (Monoisotopic): 398.2722 | AlogP: 5.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.00 | CX LogP: 6.35 | CX LogD: 3.80 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -0.76 |
References
| 1. Fanter L, Müller C, Schepmann D, Bracher F, Wünsch B.. (2017) Chiral-pool synthesis of 1,2,4-trisubstituted 1,4-diazepanes as novel σ1 receptor ligands., 25 (17): [PMID:28764962] [10.1016/j.bmc.2017.07.027] |
Source
Source(1):