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ID: ALA1099117
Max Phase: Preclinical
Molecular Formula: C14H18N4O4
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(COc2cc(N)nc(N)n2)cc(OC)c1OC
Standard InChI: InChI=1S/C14H18N4O4/c1-19-9-4-8(5-10(20-2)13(9)21-3)7-22-12-6-11(15)17-14(16)18-12/h4-6H,7H2,1-3H3,(H4,15,16,17,18)
Standard InChI Key: FQPLKBGCLFVAAZ-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase 1637 Activities
Dihydrofolate reductase 1239 Activities
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Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 350 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: 306.32 | Molecular Weight (Monoisotopic): 306.1328 | AlogP: 1.25 | #Rotatable Bonds: 6 |
| Polar Surface Area: 114.74 | 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: 7.11 | CX LogP: 1.35 | CX LogD: 1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.82 | Np Likeness Score: -0.25 |
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):