| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA115851
Max Phase: Preclinical
Molecular Formula: C21H20N6O6
Molecular Weight: 452.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(O)c2cc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)cnc2n1
Standard InChI: InChI=1S/C21H20N6O6/c22-21-25-17-14(18(30)26-21)5-10(8-24-17)7-23-12-1-2-13-11(6-12)9-27(19(13)31)15(20(32)33)3-4-16(28)29/h1-2,5-6,8,15,23H,3-4,7,9H2,(H,28,29)(H,32,33)(H3,22,24,25,26,30)/t15-/m0/s1
Standard InChI Key: IBEWQERHBNNAHP-HNNXBMFYSA-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: 452.43 | Molecular Weight (Monoisotopic): 452.1444 | AlogP: 1.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 191.86 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.27 | CX Basic pKa: 2.38 | CX LogP: 0.11 | CX LogD: -5.98 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -0.43 |
References
| 1. Rosowsky A, Forsch RA, Null A, Moran RG.. (1999) 5-deazafolate analogues with a rotationally restricted glutamate or ornithine side chain: synthesis and binding interaction with folylpolyglutamate synthetase., 42 (18): [PMID:10479284] [10.1021/jm9807205] |
Source
Source(1):