ID: ALA1822406
Chembl Id: CHEMBL1822406
PubChem CID: 53391954
Max Phase: Preclinical
Molecular Formula: C26H34N2O4
Molecular Weight: 438.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(CN2CC[C@H](O)[C@@H](N3CCC(C(=O)c4ccc(OC)cc4)CC3)C2)cc1
Standard InChI: InChI=1S/C26H34N2O4/c1-31-22-7-3-19(4-8-22)17-27-14-13-25(29)24(18-27)28-15-11-21(12-16-28)26(30)20-5-9-23(32-2)10-6-20/h3-10,21,24-25,29H,11-18H2,1-2H3/t24-,25-/m0/s1
Standard InChI Key: SCJZWJPEQZFDSE-DQEYMECFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 438.57 | Molecular Weight (Monoisotopic): 438.2519 | AlogP: 3.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 62.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.10 | CX LogP: 2.76 | CX LogD: 1.98 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.67 | Np Likeness Score: -0.47 |
| 1. Wang W, Cui J, Lu X, Padakanti PK, Xu J, Parsons SM, Luedtke RR, Rath NP, Tu Z.. (2011) Synthesis and in vitro biological evaluation of carbonyl group-containing analogues for σ1 receptors., 54 (15): [PMID:21732626] [10.1021/jm200203f] |
Source(1):
