| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2075023
Max Phase: Preclinical
Molecular Formula: C29H33N9O4
Molecular Weight: 571.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)N(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCCNC(=O)c2ccccc2)C(=O)O)cc1
Standard InChI: InChI=1S/C29H33N9O4/c1-17(2)38(16-20-15-33-25-23(34-20)24(30)36-29(31)37-25)21-12-10-19(11-13-21)27(40)35-22(28(41)42)9-6-14-32-26(39)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,17,22H,6,9,14,16H2,1-2H3,(H,32,39)(H,35,40)(H,41,42)(H4,30,31,33,36,37)
Standard InChI Key: RKUARKPWZHCNMB-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: 571.64 | Molecular Weight (Monoisotopic): 571.2656 | AlogP: 2.39 | #Rotatable Bonds: 12 |
| Polar Surface Area: 202.34 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.44 | CX Basic pKa: 2.86 | CX LogP: 2.06 | CX LogD: -1.17 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.64 |
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):