ID: ALA339058
Chembl Id: CHEMBL339058
PubChem CID: 12577396
Max Phase: Preclinical
Molecular Formula: C14H18N4O3
Molecular Weight: 290.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1O
Standard InChI: InChI=1S/C14H18N4O3/c1-7-9(13(15)18-14(16)17-7)4-8-5-10(20-2)12(19)11(6-8)21-3/h5-6,19H,4H2,1-3H3,(H4,15,16,17,18)
Standard InChI Key: OWESLNUTAHNAGR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 290.32 | Molecular Weight (Monoisotopic): 290.1379 | AlogP: 1.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 116.51 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.57 | CX Basic pKa: 7.78 | CX LogP: 1.05 | CX LogD: 0.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.78 | Np Likeness Score: 0.01 |
| 1. Roth B, Strelitz JZ, Rauckman BS.. (1980) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 2. C-Alkylation of pyrimidines with Mannich bases and application to the synthesis of trimethoprim and analogues., 23 (4): [PMID:6991692] [10.1021/jm00178a007] |
| 2. Dunn WJ, Hopfinger AJ, Catana C, Duraiswami C.. (1996) Solution of the conformation and alignment tensors for the binding of trimethoprim and its analogs to dihydrofolate reductase: 3D-quantitative structure-activity relationship study using molecular shape analysis, 3-way partial least-squares regression, and 3-way factor analysis., 39 (24): [PMID:8941396] [10.1021/jm960491r] |
| 3. Roth B, Aig E, Lane K, Rauckman BS.. (1980) 2,4-Diamino-5-benzylpyrimidines as antibacterial agents. 4. 6-Substituted trimethoprim derivatives from phenolic Mannich intermediates. Application to the synthesis of trimethoprim and 3,5-dialkylbenzyl analogues., 23 (5): [PMID:6991695] [10.1021/jm00179a012] |
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