| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA130518
Max Phase: Preclinical
Molecular Formula: C22H23F3N6O4
Molecular Weight: 492.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCC(NC(=O)c1ccc(NCc2ccc3nc(N)nc(O)c3c2C(F)(F)F)cc1)C(=O)O
Standard InChI: InChI=1S/C22H23F3N6O4/c23-22(24,25)17-12(5-8-14-16(17)19(33)31-21(27)30-14)10-28-13-6-3-11(4-7-13)18(32)29-15(20(34)35)2-1-9-26/h3-8,15,28H,1-2,9-10,26H2,(H,29,32)(H,34,35)(H3,27,30,31,33)
Standard InChI Key: QMDKLKMYZJMJMO-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: 492.46 | Molecular Weight (Monoisotopic): 492.1733 | AlogP: 2.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 176.48 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.48 | CX Basic pKa: 9.82 | CX LogP: -0.08 | CX LogD: -0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.26 | Np Likeness Score: -0.54 |
References
| 1. Hynes JB, Singh SK, Fetzer O, Shane B.. (1992) Inhibition of hog liver folylpolyglutamate synthetase by 5-substituted 5,8-dideaza analogues of folic acid bearing a terminal L-ornithine residue., 35 (22): [PMID:1433214] [10.1021/jm00100a013] |
Source
Source(1):