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ID: ALA161453
Max Phase: Preclinical
Molecular Formula: C25H22N4O2S
Molecular Weight: 442.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1ccc(S(=O)(=O)c2ccccc2)cc1)c1ccc2c3c(cccc13)C(NN)=N2
Standard InChI: InChI=1S/C25H22N4O2S/c1-29(23-15-14-22-24-20(23)8-5-9-21(24)25(27-22)28-26)16-17-10-12-19(13-11-17)32(30,31)18-6-3-2-4-7-18/h2-15H,16,26H2,1H3,(H,27,28)
Standard InChI Key: JPKYESBMQSPUMY-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: 442.54 | Molecular Weight (Monoisotopic): 442.1463 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 87.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.26 | CX LogP: 4.51 | CX LogD: 4.28 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.18 |
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):