ID: ALA149353
Chembl Id: CHEMBL149353
PubChem CID: 12655171
Max Phase: Preclinical
Molecular Formula: C16H22N4O3
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCc1nc(N)nc(N)c1Cc1cc(OC)c(O)c(OC)c1
Standard InChI: InChI=1S/C16H22N4O3/c1-4-5-11-10(15(17)20-16(18)19-11)6-9-7-12(22-2)14(21)13(8-9)23-3/h7-8,21H,4-6H2,1-3H3,(H4,17,18,19,20)
Standard InChI Key: CJQWKDCPNDUIED-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 318.38 | Molecular Weight (Monoisotopic): 318.1692 | AlogP: 1.91 | #Rotatable Bonds: 6 |
| 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: 9.54 | CX Basic pKa: 7.61 | CX LogP: 2.23 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.74 | Np Likeness Score: 0.06 |
| 1. 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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