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ID: ALA4099831
Max Phase: Preclinical
Molecular Formula: C22H36N2
Molecular Weight: 328.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccccc1
Standard InChI: InChI=1S/C22H36N2/c1-19(2)22-18-23(16-20-10-5-3-6-11-20)14-9-15-24(22)17-21-12-7-4-8-13-21/h4,7-8,12-13,19-20,22H,3,5-6,9-11,14-18H2,1-2H3/t22-/m1/s1
Standard InChI Key: AGMLFCMKGBGLQJ-JOCHJYFZSA-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: 328.54 | Molecular Weight (Monoisotopic): 328.2878 | AlogP: 4.80 | #Rotatable Bonds: 5 |
| Polar Surface Area: 6.48 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.59 | CX LogP: 5.24 | CX LogD: 2.21 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.77 | Np Likeness Score: -0.66 |
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):