| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2074715
Max Phase: Preclinical
Molecular Formula: C20H22N8O4
Molecular Weight: 438.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N2C[C@H](O)C[C@H]2C(=O)O)cc1
Standard InChI: InChI=1S/C20H22N8O4/c1-27(8-11-7-23-17-15(24-11)16(21)25-20(22)26-17)12-4-2-10(3-5-12)18(30)28-9-13(29)6-14(28)19(31)32/h2-5,7,13-14,29H,6,8-9H2,1H3,(H,31,32)(H4,21,22,23,25,26)/t13-,14+/m1/s1
Standard InChI Key: VCAAISMEWFDVGD-KGLIPLIRSA-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: 438.45 | Molecular Weight (Monoisotopic): 438.1764 | AlogP: -0.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 184.68 | Molecular Species: ACID | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.42 | CX Basic pKa: 2.86 | CX LogP: -0.69 | CX LogD: -3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.42 | Np Likeness Score: -0.79 |
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):