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ID: ALA367061
Max Phase: Preclinical
Molecular Formula: C19H19N5O5
Molecular Weight: 397.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1Oc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C19H19N5O5/c1-27-15-8-11(7-12-10-22-19(21)23-18(12)20)9-16(28-2)17(15)29-14-5-3-13(4-6-14)24(25)26/h3-6,8-10H,7H2,1-2H3,(H4,20,21,22,23)
Standard InChI Key: XQQZRZPTLJNMLX-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: 397.39 | Molecular Weight (Monoisotopic): 397.1386 | AlogP: 2.95 | #Rotatable Bonds: 7 |
| Polar Surface Area: 148.65 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.88 | CX LogD: 2.69 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -0.42 |
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):