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ID: ALA4094187
Max Phase: Preclinical
Molecular Formula: C29H36N2
Molecular Weight: 412.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CCCCN2CCCN(Cc3ccccc3)[C@@H](Cc3ccccc3)C2)cc1
Standard InChI: InChI=1S/C29H36N2/c1-4-13-26(14-5-1)15-10-11-20-30-21-12-22-31(24-28-18-8-3-9-19-28)29(25-30)23-27-16-6-2-7-17-27/h1-9,13-14,16-19,29H,10-12,15,20-25H2/t29-/m0/s1
Standard InChI Key: VESNCIYOISMLBP-LJAQVGFWSA-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: 412.62 | Molecular Weight (Monoisotopic): 412.2878 | AlogP: 5.83 | #Rotatable Bonds: 9 |
| 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: 9.94 | CX LogP: 6.80 | CX LogD: 4.29 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.41 | Np Likeness Score: -0.69 |
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):