| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641044
Max Phase: Preclinical
Molecular Formula: C39H38N4O4
Molecular Weight: 626.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1OC)CN(CCc1ccc(NC(=O)/C=C/c3ccc(Oc4ccc(-c5ccccn5)c(C)c4)nc3)cc1)CC2
Standard InChI: InChI=1S/C39H38N4O4/c1-27-22-33(13-14-34(27)35-6-4-5-19-40-35)47-39-16-10-29(25-41-39)9-15-38(44)42-32-11-7-28(8-12-32)17-20-43-21-18-30-23-36(45-2)37(46-3)24-31(30)26-43/h4-16,19,22-25H,17-18,20-21,26H2,1-3H3,(H,42,44)/b15-9+
Standard InChI Key: RVKZILJYSBMFEK-OQLLNIDSSA-N
Associated Targets(Human)
P-glycoprotein 1 14716 Activities
SW620/AD300 215 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 626.76 | Molecular Weight (Monoisotopic): 626.2893 | AlogP: 7.51 | #Rotatable Bonds: 11 |
| Polar Surface Area: 85.81 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.36 | CX LogP: 7.46 | CX LogD: 6.45 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.15 | Np Likeness Score: -1.08 |
References
| 1. Ma Y, Yin D, Ye J, Wei X, Pei Y, Li X, Si G, Chen XY, Chen ZS, Dong Y, Zou F, Shi W, Qiu Q, Qian H, Liu G.. (2020) Discovery of Potent Inhibitors against P-Glycoprotein-Mediated Multidrug Resistance Aided by Late-Stage Functionalization of a 2-(4-(Pyridin-2-yl)phenoxy)pyridine Analogue., 63 (10): [PMID:32329342] [10.1021/acs.jmedchem.0c00337] |
Source
Source(1):