| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3228313
Max Phase: Preclinical
Molecular Formula: C25H29N5O6
Molecular Weight: 495.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc3nc(N)nc(O)c3c2)cc1)C(=O)OCC
Standard InChI: InChI=1S/C25H29N5O6/c1-3-35-21(31)12-11-20(24(34)36-4-2)28-22(32)16-7-5-15(6-8-16)14-27-17-9-10-19-18(13-17)23(33)30-25(26)29-19/h5-10,13,20,27H,3-4,11-12,14H2,1-2H3,(H,28,32)(H3,26,29,30,33)
Standard InChI Key: SMXGSJAMTSZKBA-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 |
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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 |
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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: 495.54 | Molecular Weight (Monoisotopic): 495.2118 | AlogP: 2.53 | #Rotatable Bonds: 11 |
| Polar Surface Area: 165.76 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.30 | CX Basic pKa: 3.25 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.29 | Np Likeness Score: -0.86 |
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):