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ID: ALA351601
Max Phase: Preclinical
Molecular Formula: C24H18N2O3S
Molecular Weight: 414.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccc(NCc3ccc(S(=O)(=O)c4ccccc4)cc3)c3cccc1c23
Standard InChI: InChI=1S/C24H18N2O3S/c27-24-20-8-4-7-19-21(13-14-22(26-24)23(19)20)25-15-16-9-11-18(12-10-16)30(28,29)17-5-2-1-3-6-17/h1-14,25H,15H2,(H,26,27)
Standard InChI Key: YUMFPJQRENMGEZ-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
CCRF-CEM 65223 Activities
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GC3/MTK- 148 Activities
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Associated Targets(non-human)
Thymidylate synthase 595 Activities
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L1210 27553 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: 414.49 | Molecular Weight (Monoisotopic): 414.1038 | AlogP: 4.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.27 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.35 | CX LogP: 4.23 | CX LogD: 4.23 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.49 | Np Likeness Score: -1.10 |
References
| 1. Varney MD, Marzoni GP, Palmer CL, Deal JG, Webber S, Welsh KM, Bacquet RJ, Bartlett CA, Morse CA, Booth CL.. (1992) Crystal-structure-based design and synthesis of benz[cd]indole-containing inhibitors of thymidylate synthase., 35 (4): [PMID:1542093] [10.1021/jm00082a006] |
Source
Source(1):