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ID: ALA444870
Max Phase: Preclinical
Molecular Formula: C21H15F3N4O
Molecular Weight: 396.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C#N)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C21H15F3N4O/c1-3-8-28(16-6-5-15(11-25)18(10-16)21(22,23)24)12-14-4-7-19-17(9-14)20(29)27-13(2)26-19/h1,4-7,9-10H,8,12H2,2H3,(H,26,27,29)
Standard InChI Key: SBWVINUEWOJRSC-UHFFFAOYSA-N
Associated Targets(Human)
Thymidylate synthase 1651 Activities
CCRF-CEM 65223 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: 396.37 | Molecular Weight (Monoisotopic): 396.1198 | AlogP: 4.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 73.04 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: 1.82 | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.67 | Np Likeness Score: -1.80 |
References
| 1. Jones TR, Varney MD, Webber SE, Lewis KK, Marzoni GP, Palmer CL, Kathardekar V, Welsh KM, Webber S, Matthews DA, Appelt K, Smith WW, Janson CA, Villafranca JE, Bacquet RJ, Howland EF, Booth CL, Herrmann SM, Ward RW, White J, Moomaw EW, Bartlett CA, Morse CA.. (1996) Structure-based design of lipophilic quinazoline inhibitors of thymidylate synthase., 39 (4): [PMID:8632414] [10.1021/jm9502652] |
Source
Source(1):