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ID: ALA172495
Max Phase: Preclinical
Molecular Formula: C17H24N4O3
Molecular Weight: 332.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C)Oc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Standard InChI: InChI=1S/C17H24N4O3/c1-5-10(2)24-15-13(22-3)7-11(8-14(15)23-4)6-12-9-20-17(19)21-16(12)18/h7-10H,5-6H2,1-4H3,(H4,18,19,20,21)
Standard InChI Key: MLUFWQXJVNOYHL-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Dihydrofolate reductase 1415 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: 332.40 | Molecular Weight (Monoisotopic): 332.1848 | AlogP: 2.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 105.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.58 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.80 | 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):