| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA58138
Max Phase: Preclinical
Molecular Formula: C19H25N5O
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1cc(Cc2cnc(N)nc2N)cc2c1NC(C)(C)C=C2C
Standard InChI: InChI=1S/C19H25N5O/c1-5-25-15-8-12(6-13-10-22-18(21)23-17(13)20)7-14-11(2)9-19(3,4)24-16(14)15/h7-10,24H,5-6H2,1-4H3,(H4,20,21,22,23)
Standard InChI Key: DQPUBTQFXJVGQW-UHFFFAOYSA-N
Associated Targets(non-human)
Dihydrofolate reductase type 1 145 Activities
Dihydrofolate reductase 2343 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 339.44 | Molecular Weight (Monoisotopic): 339.2059 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 99.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.16 | CX LogP: 2.79 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: 0.06 |
References
| 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] |
Source
Source(1):