| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA352444
Max Phase: Preclinical
Molecular Formula: C22H26N4O6
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2c(n1)CCC(CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)C2
Standard InChI: InChI=1S/C22H26N4O6/c23-22-25-16-8-5-13(11-15(16)20(30)26-22)2-1-12-3-6-14(7-4-12)19(29)24-17(21(31)32)9-10-18(27)28/h3-4,6-7,13,17H,1-2,5,8-11H2,(H,24,29)(H,27,28)(H,31,32)(H3,23,25,26,30)
Standard InChI Key: TXHRVJYDANXEGJ-UHFFFAOYSA-N
Associated Targets(non-human)
Folylpoly-gamma-glutamate synthetase 93 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: 442.47 | Molecular Weight (Monoisotopic): 442.1852 | AlogP: 1.55 | #Rotatable Bonds: 9 |
| Polar Surface Area: 175.73 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.34 | CX Basic pKa: 2.89 | CX LogP: 2.25 | CX LogD: -3.93 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: 0.02 |
References
| 1. Rosowsky A, Forsch RA, Moran RG.. (1989) (6R,6S)-5,8,10-trideaza-5,6,7,8-tetrahydrofolate and 6(R,6S)-5,8,10-trideaza-5,6,7,8-tetrahydropteroyl-L-ornithine as potential antifolates and antitumor agents., 32 (3): [PMID:2918520] [10.1021/jm00123a037] |
Source
Source(1):