| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288756
Max Phase: Preclinical
Molecular Formula: C28H27N5O2
Molecular Weight: 465.56
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccccc1)NC1CCN(c2cc(-c3ccc(Oc4ccccc4)cc3)ncn2)CC1
Standard InChI: InChI=1S/C28H27N5O2/c34-28(31-22-7-3-1-4-8-22)32-23-15-17-33(18-16-23)27-19-26(29-20-30-27)21-11-13-25(14-12-21)35-24-9-5-2-6-10-24/h1-14,19-20,23H,15-18H2,(H2,31,32,34)
Standard InChI Key: AOTPOMLQIGIUHJ-UHFFFAOYSA-N
Associated Targets(Human)
IMR-32 1082 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 465.56 | Molecular Weight (Monoisotopic): 465.2165 | AlogP: 5.73 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.56 | CX Basic pKa: 4.84 | CX LogP: 5.22 | CX LogD: 5.22 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.55 |
References
| 1. Goel P, Alam O, Naim MJ, Nawaz F, Iqbal M, Alam MI.. (2018) Recent advancement of piperidine moiety in treatment of cancer- A review., 157 [PMID:30114660] [10.1016/j.ejmech.2018.08.017] |
Source
Source(1):