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ID: ALA521055
Max Phase: Preclinical
Molecular Formula: C15H16N4O2
Molecular Weight: 284.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(CC#Cc2cnc(N)nc2N)c1
Standard InChI: InChI=1S/C15H16N4O2/c1-20-12-6-7-13(21-2)10(8-12)4-3-5-11-9-18-15(17)19-14(11)16/h6-9H,4H2,1-2H3,(H4,16,17,18,19)
Standard InChI Key: UVQNCTDTAXLPKN-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 135 Activities
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Bacillus anthracis 2936 Activities
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Dihydrofolate reductase 308 Activities
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Candida albicans 78123 Activities
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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: 284.32 | Molecular Weight (Monoisotopic): 284.1273 | AlogP: 1.25 | #Rotatable Bonds: 3 |
| 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: 6.47 | CX LogP: 1.92 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.82 | Np Likeness Score: -0.41 |
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] |
| 2. Paulsen JL, Liu J, Bolstad DB, Smith AE, Priestley ND, Wright DL, Anderson AC.. (2009) In vitro biological activity and structural analysis of 2,4-diamino-5-(2'-arylpropargyl)pyrimidine inhibitors of Candida albicans., 17 (14): [PMID:19560363] [10.1016/j.bmc.2009.06.021] |
Source
Source(1):