| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA486570
Max Phase: Preclinical
Molecular Formula: C17H20N4O2
Molecular Weight: 312.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1nc(N)nc(N)c1C#CCc1cccc(OC)c1OC
Standard InChI: InChI=1S/C17H20N4O2/c1-4-13-12(16(18)21-17(19)20-13)9-5-7-11-8-6-10-14(22-2)15(11)23-3/h6,8,10H,4,7H2,1-3H3,(H4,18,19,20,21)
Standard InChI Key: BEYOXOOPPQSKDD-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 135 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 312.37 | Molecular Weight (Monoisotopic): 312.1586 | AlogP: 1.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.12 | CX LogP: 2.75 | CX LogD: 2.57 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -0.43 |
References
| 1. Beierlein JM, Frey KM, Bolstad DB, Pelphrey PM, Joska TM, Smith AE, Priestley ND, Wright DL, Anderson AC.. (2008) Synthetic and crystallographic studies of a new inhibitor series targeting Bacillus anthracis dihydrofolate reductase., 51 (23): [PMID:19007108] [10.1021/jm800776a] |
Source
Source(1):