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ID: ALA1096524
Max Phase: Preclinical
Molecular Formula: C21H20N4O2
Molecular Weight: 360.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(COc2ccc(C(=O)/C=C/c3cnc(N)nc3N)cc2)cc1
Standard InChI: InChI=1S/C21H20N4O2/c1-14-2-4-15(5-3-14)13-27-18-9-6-16(7-10-18)19(26)11-8-17-12-24-21(23)25-20(17)22/h2-12H,13H2,1H3,(H4,22,23,24,25)/b11-8+
Standard InChI Key: UPIRPTAUDCZLPJ-DHZHZOJOSA-N
Associated Targets(non-human)
Dihydrofolate reductase 350 Activities
Dihydrofolate reductase 1637 Activities
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Dihydrofolate reductase 1239 Activities
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Dihydrofolate reductase 2343 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: 360.42 | Molecular Weight (Monoisotopic): 360.1586 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.12 | 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: 7.27 | CX LogP: 3.66 | CX LogD: 3.43 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -0.56 |
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):