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ID: ALA162539
Max Phase: Preclinical
Molecular Formula: C27H25N3O4S
Molecular Weight: 487.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)c2ccc(CN(C)c3ccc4c5c(ccc(C)c35)C(NO)=N4)cc2)cc1
Standard InChI: InChI=1S/C27H25N3O4S/c1-17-4-13-22-26-23(28-27(22)29-31)14-15-24(25(17)26)30(2)16-18-5-9-20(10-6-18)35(32,33)21-11-7-19(34-3)8-12-21/h4-15,31H,16H2,1-3H3,(H,28,29)
Standard InChI Key: OXTWOWJSAIKXQN-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: 487.58 | Molecular Weight (Monoisotopic): 487.1566 | AlogP: 5.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.23 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.39 | CX LogP: 5.16 | CX LogD: 5.12 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.37 | Np Likeness Score: -0.81 |
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):