| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3127917
Max Phase: Preclinical
Molecular Formula: C21H23N7O
Molecular Weight: 389.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc(N3CCOCC3)n(-c3ccc4c(N)nc(N)nc4c3)c2cc1C
Standard InChI: InChI=1S/C21H23N7O/c1-12-9-17-18(10-13(12)2)28(21(25-17)27-5-7-29-8-6-27)14-3-4-15-16(11-14)24-20(23)26-19(15)22/h3-4,9-11H,5-8H2,1-2H3,(H4,22,23,24,26)
Standard InChI Key: UXCJAAPGWFJWPY-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 367 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Staphylococcus aureus 210822 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 |
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Properties
| Molecular Weight: 389.46 | Molecular Weight (Monoisotopic): 389.1964 | AlogP: 2.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 108.11 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.87 | CX LogP: 3.81 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: -1.38 |
References
| 1. Lam T, Hilgers MT, Cunningham ML, Kwan BP, Nelson KJ, Brown-Driver V, Ong V, Trzoss M, Hough G, Shaw KJ, Finn J.. (2014) Structure-based design of new dihydrofolate reductase antibacterial agents: 7-(benzimidazol-1-yl)-2,4-diaminoquinazolines., 57 (3): [PMID:24428639] [10.1021/jm401204g] |
| 2. (2014) Dihydrofolate reductase inhibitors, |
Source
Source(2):