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ID: ALA1097862
Max Phase: Preclinical
Molecular Formula: C12H15N5O
Molecular Weight: 245.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NCc2cnc(N)nc2N)cc1
Standard InChI: InChI=1S/C12H15N5O/c1-18-10-4-2-9(3-5-10)15-6-8-7-16-12(14)17-11(8)13/h2-5,7,15H,6H2,1H3,(H4,13,14,16,17)
Standard InChI Key: LUBPBICIXFVWQZ-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 350 Activities
Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 1239 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: 245.29 | Molecular Weight (Monoisotopic): 245.1277 | AlogP: 1.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.23 | CX LogP: 0.70 | CX LogD: 0.49 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: -0.85 |
References
| 1. Bag S, Tawari NR, Degani MS, Queener SF.. (2010) Design, synthesis, biological evaluation and computational investigation of novel inhibitors of dihydrofolate reductase of opportunistic pathogens., 18 (9): [PMID:20363634] [10.1016/j.bmc.2010.03.031] |
Source
Source(1):