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ID: ALA174433
Max Phase: Preclinical
Molecular Formula: C15H20N4O2
Molecular Weight: 288.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Standard InChI: InChI=1S/C15H20N4O2/c1-4-11-12(20-2)6-9(7-13(11)21-3)5-10-8-18-15(17)19-14(10)16/h6-8H,4-5H2,1-3H3,(H4,16,17,18,19)
Standard InChI Key: WQVWSMYEWXVIGC-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 1415 Activities
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Dihydrofolate reductase 2343 Activities
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Dihydrofolate reductase 367 Activities
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Dihydrofolate reductase 30 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: 288.35 | Molecular Weight (Monoisotopic): 288.1586 | AlogP: 1.81 | #Rotatable Bonds: 5 |
| 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: 7.16 | CX LogP: 2.40 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: 0.01 |
References
| 1. Roth B, Aig E, Rauckman BS, Strelitz JZ, Phillips AP, Ferone R, Bushby SR, Sigel CW.. (1981) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 5. 3',5'-Dimethoxy-4'-substituted-benzyl analogues of trimethoprim., 24 (8): [PMID:7035668] [10.1021/jm00140a005] |
Source
Source(1):