ID: ALA327145
Chembl Id: CHEMBL327145
PubChem CID: 4712778
Max Phase: Preclinical
Molecular Formula: C22H29N3O2
Molecular Weight: 367.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OCCN1CCN(CCCCN2c3ccccc3Oc3ccccc32)CC1
Standard InChI: InChI=1S/C22H29N3O2/c26-18-17-24-15-13-23(14-16-24)11-5-6-12-25-19-7-1-3-9-21(19)27-22-10-4-2-8-20(22)25/h1-4,7-10,26H,5-6,11-18H2
Standard InChI Key: OTSPMDFTLZQWKE-UHFFFAOYSA-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: 367.49 | Molecular Weight (Monoisotopic): 367.2260 | AlogP: 3.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 39.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.19 | CX LogP: 2.92 | CX LogD: 2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.76 | Np Likeness Score: -0.71 |
| 1. Thimmaiah KN, Horton JK, Seshadri R, Israel M, Houghton JA, Harwood FC, Houghton PJ.. (1992) Synthesis and chemical characterization of N-substituted phenoxazines directed toward reversing vinca alkaloid resistance in multidrug-resistant cancer cells., 35 (18): [PMID:1527786] [10.1021/jm00096a009] |
Source(1):
