| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275223
Max Phase: Preclinical
Molecular Formula: C19H20N6O7
Molecular Weight: 444.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)c2c([nH]1)NCC(COc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
Standard InChI: InChI=1S/C19H20N6O7/c20-19-24-15-14(17(29)25-19)22-10(7-21-15)8-32-11-3-1-9(2-4-11)16(28)23-12(18(30)31)5-6-13(26)27/h1-4,12H,5-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,20,21,24,25,29)/t12-/m0/s1
Standard InChI Key: PNAHURXYZLFRPS-LBPRGKRZSA-N
Associated Targets(non-human)
Dihydrofolate reductase 640 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: 444.40 | Molecular Weight (Monoisotopic): 444.1393 | AlogP: -0.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 209.09 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 3.53 | CX LogP: -2.02 | CX LogD: -7.82 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.01 |
References
| 1. Nair MG, Campbell PT.. (1976) Folate analogues altered in the C9-N10 bridge region. 10-Oxafolic acid and 10-oxaaminopterin., 19 (6): [PMID:820858] [10.1021/jm00228a018] |
Source
Source(1):