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ID: ALA563212
Max Phase: Preclinical
Molecular Formula: C16H17N3O3S2
Molecular Weight: 363.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1sc2nc(N)[nH]c(=O)c2c1Sc1cc(OC)cc(OC)c1
Standard InChI: InChI=1S/C16H17N3O3S2/c1-4-11-13(12-14(20)18-16(17)19-15(12)24-11)23-10-6-8(21-2)5-9(7-10)22-3/h5-7H,4H2,1-3H3,(H3,17,18,19,20)
Standard InChI Key: BMPYDZSFSPOLKK-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
Dihydrofolate reductase 3072 Activities
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Associated Targets(non-human)
Dihydrofolate reductase 1415 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Thymidylate synthase 595 Activities
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Dihydrofolate reductase 1637 Activities
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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: 363.46 | Molecular Weight (Monoisotopic): 363.0711 | AlogP: 3.30 | #Rotatable Bonds: 5 |
| Polar Surface Area: 90.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.90 | CX Basic pKa: 1.79 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -0.92 |
References
| 1. Gangjee A, Li W, Kisliuk RL, Cody V, Pace J, Piraino J, Makin J.. (2009) Design, synthesis, and X-ray crystal structure of classical and nonclassical 2-amino-4-oxo-5-substituted-6-ethylthieno[2,3-d]pyrimidines as dual thymidylate synthase and dihydrofolate reductase inhibitors and as potential antitumor agents., 52 (15): [PMID:19719239] [10.1021/jm900490a] |
Source
Source(1):