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ID: ALA301844
Max Phase: Preclinical
Molecular Formula: C25H20N2O3S
Molecular Weight: 428.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(=O)N2
Standard InChI: InChI=1S/C25H20N2O3S/c1-27(23-15-14-22-24-20(23)8-5-9-21(24)25(28)26-22)16-17-10-12-19(13-11-17)31(29,30)18-6-3-2-4-7-18/h2-15H,16H2,1H3,(H,26,28)
Standard InChI Key: XUZLBDDBJOPPIZ-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: 428.51 | Molecular Weight (Monoisotopic): 428.1195 | AlogP: 4.87 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.07 | CX LogP: 4.87 | CX LogD: 4.87 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.49 | Np Likeness Score: -1.10 |
References
| 1. Appelt K, Bacquet RJ, Bartlett CA, Booth CL, Freer ST, Fuhry MA, Gehring MR, Herrmann SM, Howland EF, Janson CA.. (1991) Design of enzyme inhibitors using iterative protein crystallographic analysis., 34 (7): [PMID:2066965] [10.1021/jm00111a001] |
| 2. 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):