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ID: ALA369057
Max Phase: Preclinical
Molecular Formula: C19H29N5O3
Molecular Weight: 375.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCCCN
Standard InChI: InChI=1S/C19H29N5O3/c1-25-15-10-13(9-14-12-23-19(22)24-18(14)21)11-16(26-2)17(15)27-8-6-4-3-5-7-20/h10-12H,3-9,20H2,1-2H3,(H4,21,22,23,24)
Standard InChI Key: KJROBYOAHLBHAC-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: 375.47 | Molecular Weight (Monoisotopic): 375.2270 | AlogP: 2.15 | #Rotatable Bonds: 11 |
| Polar Surface Area: 131.53 | Molecular Species: BASE | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 1.95 | CX LogD: -0.84 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: 0.12 |
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):