| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4776521
Max Phase: Preclinical
Molecular Formula: C38H38N2O8S2
Molecular Weight: 714.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)N(c2ccc(-c3ccc(CN4CCc5cc(OC)c(OC)cc5C4)cc3)cc2)S(=O)(=O)c2ccc(OC)cc2)cc1
Standard InChI: InChI=1S/C38H38N2O8S2/c1-45-33-13-17-35(18-14-33)49(41,42)40(50(43,44)36-19-15-34(46-2)16-20-36)32-11-9-29(10-12-32)28-7-5-27(6-8-28)25-39-22-21-30-23-37(47-3)38(48-4)24-31(30)26-39/h5-20,23-24H,21-22,25-26H2,1-4H3
Standard InChI Key: OLEIDKRBRKPLJH-UHFFFAOYSA-N
Associated Targets(Human)
Caco-2 12174 Activities
Multidrug resistance-associated protein 1 2587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Multidrug resistance-associated protein 1 20 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ABC-type xenobiotic transporter 18 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDCK-MDR1 146 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 714.86 | Molecular Weight (Monoisotopic): 714.2070 | AlogP: 6.53 | #Rotatable Bonds: 12 |
| Polar Surface Area: 111.68 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.70 | CX LogP: 6.78 | CX LogD: 6.31 |
| Aromatic Rings: 5 | Heavy Atoms: 50 | QED Weighted: 0.14 | Np Likeness Score: -0.65 |
References
| 1. Contino M,Guglielmo S,Riganti C,Antonello G,Perrone MG,Giampietro R,Rolando B,Fruttero R,Colabufo NA. (2020) One molecule two goals: A selective P-glycoprotein modulator increases drug transport across gastro-intestinal barrier and recovers doxorubicin toxicity in multidrug resistant cancer cells., 208 [PMID:33007664] [10.1016/j.ejmech.2020.112843] |
Source
Source(1):