| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA388407
Max Phase: Preclinical
Molecular Formula: C13H15BrN4O3
Molecular Weight: 355.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(-c2ccc(Br)cc2)c([C@H](O)[C@H](O)CO)n1
Standard InChI: InChI=1S/C13H15BrN4O3/c14-7-3-1-6(2-4-7)9-10(11(21)8(20)5-19)17-13(16)18-12(9)15/h1-4,8,11,19-21H,5H2,(H4,15,16,17,18)/t8-,11-/m1/s1
Standard InChI Key: YOCZQZISLAENAY-LDYMZIIASA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 79 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Dihydrofolate reductase 68 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 |
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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: 355.19 | Molecular Weight (Monoisotopic): 354.0328 | AlogP: 0.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.69 | CX Basic pKa: 6.65 | CX LogP: 0.29 | CX LogD: 0.22 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.54 | Np Likeness Score: 0.15 |
References
| 1. El-Hamamsy MH, Smith AW, Thompson AS, Threadgill MD.. (2007) Structure-based design, synthesis and preliminary evaluation of selective inhibitors of dihydrofolate reductase from Mycobacterium tuberculosis., 15 (13): [PMID:17451962] [10.1016/j.bmc.2007.04.011] |
Source
Source(1):