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ID: ALA4081826
Max Phase: Preclinical
Molecular Formula: C23H32N2O
Molecular Weight: 352.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CN2CCCN(Cc3ccccc3)[C@@H](C(C)C)C2)cc1
Standard InChI: InChI=1S/C23H32N2O/c1-19(2)23-18-24(16-21-10-12-22(26-3)13-11-21)14-7-15-25(23)17-20-8-5-4-6-9-20/h4-6,8-13,19,23H,7,14-18H2,1-3H3/t23-/m1/s1
Standard InChI Key: GBLMQABUUUUQCA-HSZRJFAPSA-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: 352.52 | Molecular Weight (Monoisotopic): 352.2515 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 15.71 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.66 | CX LogP: 4.69 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.76 | Np Likeness Score: -0.62 |
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):