| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA226198
Max Phase: Preclinical
Molecular Formula: C15H19BrN4O3
Molecular Weight: 383.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1nc(N)c(-c2ccc(Br)cc2)c(CC[C@@H](O)[C@@H](O)CO)n1
Standard InChI: InChI=1S/C15H19BrN4O3/c16-9-3-1-8(2-4-9)13-10(19-15(18)20-14(13)17)5-6-11(22)12(23)7-21/h1-4,11-12,21-23H,5-7H2,(H4,17,18,19,20)/t11-,12+/m1/s1
Standard InChI Key: IUAGAKHMGONNCS-NEPJUHHUSA-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: 383.25 | Molecular Weight (Monoisotopic): 382.0641 | AlogP: 0.72 | #Rotatable Bonds: 6 |
| 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: 13.34 | CX Basic pKa: 7.70 | CX LogP: 0.66 | CX LogD: 0.19 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: 0.39 |
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):