| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA83868
Max Phase: Preclinical
Molecular Formula: C19H26N8O4
Molecular Weight: 430.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(NC(=O)c1ccc(NCC2CNc3nc(N)nc(O)c3N2)cc1)C(=O)O
Standard InChI: InChI=1S/C19H26N8O4/c20-7-1-2-13(18(30)31)25-16(28)10-3-5-11(6-4-10)22-8-12-9-23-15-14(24-12)17(29)27-19(21)26-15/h3-6,12-13,22,24H,1-2,7-9,20H2,(H,25,28)(H,30,31)(H4,21,23,26,27,29)
Standard InChI Key: AFOJGUSQUHNDAR-UHFFFAOYSA-N
Associated Targets(Human)
Folylpoly-gamma-glutamate synthetase 250 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: 430.47 | Molecular Weight (Monoisotopic): 430.2077 | AlogP: 0.00 | #Rotatable Bonds: 9 |
| Polar Surface Area: 200.54 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.90 | CX LogP: -2.83 | CX LogD: -2.83 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.27 | Np Likeness Score: 0.19 |
References
| 1. Tsukamoto T, Haile WH, McGuire JJ, Coward JK.. (1996) Synthesis and biological evaluation of N alpha-(4-amino-4-deoxy-10-methylpteroyl)-DL-4,4-difluoroornithine., 39 (13): [PMID:8691451] [10.1021/jm960046w] |
Source
Source(1):