| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275224
Max Phase: Preclinical
Molecular Formula: C20H23N7O6
Molecular Weight: 457.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(=O)c2c([nH]1)NCC(CCNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2
Standard InChI: InChI=1S/C20H23N7O6/c21-20-26-16-15(18(31)27-20)24-12(9-23-16)7-8-22-11-3-1-10(2-4-11)17(30)25-13(19(32)33)5-6-14(28)29/h1-4,13,22H,5-9H2,(H,25,30)(H,28,29)(H,32,33)(H4,21,23,26,27,31)/t13-/m0/s1
Standard InChI Key: VEBDSVCWCXWVOS-ZDUSSCGKSA-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: 457.45 | Molecular Weight (Monoisotopic): 457.1710 | AlogP: 0.40 | #Rotatable Bonds: 10 |
| Polar Surface Area: 211.89 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.60 | CX Basic pKa: 4.52 | CX LogP: -2.44 | CX LogD: -7.77 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -0.13 |
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):