ID: ALA1822408
Chembl Id: CHEMBL1822408
PubChem CID: 53392068
Max Phase: Preclinical
Molecular Formula: C24H31N3O3
Molecular Weight: 409.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)C2CCN([C@H]3CN(Cc4cccnc4)CC[C@@H]3O)CC2)cc1
Standard InChI: InChI=1S/C24H31N3O3/c1-30-21-6-4-19(5-7-21)24(29)20-8-13-27(14-9-20)22-17-26(12-10-23(22)28)16-18-3-2-11-25-15-18/h2-7,11,15,20,22-23,28H,8-10,12-14,16-17H2,1H3/t22-,23-/m0/s1
Standard InChI Key: MWHSDCDDDAGHFI-GOTSBHOMSA-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: 409.53 | Molecular Weight (Monoisotopic): 409.2365 | AlogP: 2.62 | #Rotatable Bonds: 6 |
| Polar Surface Area: 65.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.96 | CX LogP: 1.70 | CX LogD: 1.04 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.74 | Np Likeness Score: -0.74 |
| 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):
