ID: ALA300385
Chembl Id: CHEMBL300385
PubChem CID: 44301287
Max Phase: Preclinical
Molecular Formula: C19H25N5O
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(Cc2cnc(N)nc2N)cc2c1N(C)C(C)(C)C=C2C
Standard InChI: InChI=1S/C19H25N5O/c1-11-9-19(2,3)24(4)16-14(11)7-12(8-15(16)25-5)6-13-10-22-18(21)23-17(13)20/h7-10H,6H2,1-5H3,(H4,20,21,22,23)
Standard InChI Key: JHFFSAMQTQAFOL-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: 339.44 | Molecular Weight (Monoisotopic): 339.2059 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 7.16 | CX LogP: 3.06 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: 0.16 |
| 1. Johnson JV, Rauchman BS, Baccanari DP, Roth B.. (1989) 2,4-Diamino-5-benzylpyrimidines and analogues as antibacterial agents. 12. 1,2-Dihydroquinolylmethyl analogues with high activity and specificity for bacterial dihydrofolate reductase., 32 (8): [PMID:2666668] [10.1021/jm00128a042] |
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