| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074713
Max Phase: Preclinical
Molecular Formula: C22H26N8O5
Molecular Weight: 482.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1C
Standard InChI: InChI=1S/C22H26N8O5/c1-3-30(10-13-9-25-19-17(26-13)18(23)28-22(24)29-19)15-6-4-12(8-11(15)2)20(33)27-14(21(34)35)5-7-16(31)32/h4,6,8-9,14H,3,5,7,10H2,1-2H3,(H,27,33)(H,31,32)(H,34,35)(H4,23,24,25,28,29)
Standard InChI Key: RTKGVHMAOQXJSZ-UHFFFAOYSA-N
Associated Targets(non-human)
Canalicular multispecific organic anion transporter 1 241 Activities
Molecule Features
| 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 |
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: 482.50 | Molecular Weight (Monoisotopic): 482.2026 | AlogP: 0.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 210.54 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 2.82 | CX LogP: 0.65 | CX LogD: -5.70 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.27 | Np Likeness Score: -0.69 |
References
| 1. Han YH, Kato Y, Haramura M, Ohta M, Matsuoka H, Sugiyama Y.. (2001) Physicochemical parameters responsible for the affinity of methotrexate analogs for rat canalicular multispecific organic anion transporter (cMOAT/MRP2)., 18 (1): [PMID:11465411] [10.1023/a:1011064806507] |
Source
Source(1):