| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA339240
Max Phase: Preclinical
Molecular Formula: C22H24FN5O4
Molecular Weight: 441.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(O)c2c(F)c(NCc3ccc(C(=O)NC(CCCN)C(=O)O)cc3)ccc2n1
Standard InChI: InChI=1S/C22H24FN5O4/c1-12-26-15-8-9-16(19(23)18(15)21(30)27-12)25-11-13-4-6-14(7-5-13)20(29)28-17(22(31)32)3-2-10-24/h4-9,17,25H,2-3,10-11,24H2,1H3,(H,28,29)(H,31,32)(H,26,27,30)
Standard InChI Key: BETGUEQQQUIULC-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: 441.46 | Molecular Weight (Monoisotopic): 441.1812 | AlogP: 2.32 | #Rotatable Bonds: 9 |
| Polar Surface Area: 150.46 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.47 | CX Basic pKa: 9.88 | CX LogP: -0.32 | CX LogD: -0.32 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.34 | Np Likeness Score: -0.80 |
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):