| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA155679
Max Phase: Preclinical
Molecular Formula: C17H16N4O3
Molecular Weight: 324.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(NCc2ccc(C(=O)O)cc2)ccc2nc(N)nc(O)c12
Standard InChI: InChI=1S/C17H16N4O3/c1-9-12(6-7-13-14(9)15(22)21-17(18)20-13)19-8-10-2-4-11(5-3-10)16(23)24/h2-7,19H,8H2,1H3,(H,23,24)(H3,18,20,21,22)
Standard InChI Key: VJZKCZZSIUMGGC-UHFFFAOYSA-N
Associated Targets(Human)
Dihydrofolate reductase 3072 Activities
Associated Targets(non-human)
Thymidylate synthase 842 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Thymidylate synthase 501 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
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: 324.34 | Molecular Weight (Monoisotopic): 324.1222 | AlogP: 2.54 | #Rotatable Bonds: 4 |
| Polar Surface Area: 121.36 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.09 | CX Basic pKa: 2.87 | CX LogP: 2.63 | CX LogD: -0.19 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.83 |
References
| 1. Crippen GM.. (1980) Quantitative structure-activity relationships by distance geometry: systematic analysis of dihydrofolate reductase inhibitors., 23 (6): [PMID:7392027] [10.1021/jm00180a004] |
| 2. Ghose AK, Crippen GM.. (1982) Quantitative structure-activity relationship by distance geometry: quinazolines as dihydrofolate reductase inhibitors., 25 (8): [PMID:7120278] [10.1021/jm00350a003] |
| 3. Chen BK, Horváth C, Bertino JR.. (1979) Multivariate analysis and quantitative structure-activity relationships. Inhibition of dihydrofolate reductase and thymidylate synthetase by quinazolines., 22 (5): [PMID:110930] [10.1021/jm00191a005] |
Source
Source(1):