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ID: ALA369211
Max Phase: Preclinical
Molecular Formula: C19H28N4O3
Molecular Weight: 360.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCOc1c(OC)cc(Cc2cnc(N)nc2N)cc1OC
Standard InChI: InChI=1S/C19H28N4O3/c1-4-5-6-7-8-26-17-15(24-2)10-13(11-16(17)25-3)9-14-12-22-19(21)23-18(14)20/h10-12H,4-9H2,1-3H3,(H4,20,21,22,23)
Standard InChI Key: JJYVIROBSIPCFM-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: 360.46 | Molecular Weight (Monoisotopic): 360.2161 | AlogP: 3.21 | #Rotatable Bonds: 10 |
| 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: 3.50 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: 0.05 |
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):