| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3228314
Max Phase: Preclinical
Molecular Formula: C26H31N5O6
Molecular Weight: 509.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2C)cc1)C(=O)OCC
Standard InChI: InChI=1S/C26H31N5O6/c1-4-36-21(32)13-12-20(25(35)37-5-2)29-23(33)17-8-6-16(7-9-17)14-28-18-10-11-19-22(15(18)3)24(34)31-26(27)30-19/h6-11,20,28H,4-5,12-14H2,1-3H3,(H,29,33)(H3,27,30,31,34)
Standard InChI Key: HOQQAXQHWMZNQW-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 |
|---|
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: 509.56 | Molecular Weight (Monoisotopic): 509.2274 | AlogP: 2.84 | #Rotatable Bonds: 11 |
| Polar Surface Area: 165.76 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 2.90 | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.70 |
References
| 1. 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):