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ID: ALA1163676
Max Phase: Preclinical
Molecular Formula: C27H21FN4O
Molecular Weight: 436.49
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): TTP-8307
Synonyms from Alternative Forms(1):
Canonical SMILES: C[C@@H](NC(=O)c1cccc(-c2cnc(-c3cc4ccccc4cn3)[nH]2)c1)c1ccc(F)cc1
Standard InChI: InChI=1S/C27H21FN4O/c1-17(18-9-11-23(28)12-10-18)31-27(33)21-8-4-7-20(13-21)25-16-30-26(32-25)24-14-19-5-2-3-6-22(19)15-29-24/h2-17H,1H3,(H,30,32)(H,31,33)/t17-/m1/s1
Standard InChI Key: SIBDJDZVNXVLEX-QGZVFWFLSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEK293 82097 Activities
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Associated Targets(non-human)
Coxsackievirus B3 1096 Activities
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Vero 26788 Activities
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Poliovirus 1 1274 Activities
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Poliovirus 2 222 Activities
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Poliovirus 3 200 Activities
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rhinovirus A9 11 Activities
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rhinovirus B14 1052 Activities
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rhinovirus A15 23 Activities
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rhinovirus A39 46 Activities
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rhinovirus A41 25 Activities
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rhinovirus A45 17 Activities
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rhinovirus A63 7 Activities
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rhinovirus B70 7 Activities
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rhinovirus B72 7 Activities
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rhinovirus A85 12 Activities
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rhinovirus B86 25 Activities
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rhinovirus A89 34 Activities
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rhinovirus A2 409 Activities
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rhinovirus A29 7 Activities
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Candida albicans 78123 Activities
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Cryptococcus neoformans 21258 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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Acinetobacter baumannii 41033 Activities
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Staphylococcus aureus 210822 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: 436.49 | Molecular Weight (Monoisotopic): 436.1699 | AlogP: 5.92 | #Rotatable Bonds: 5 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.47 | CX Basic pKa: 2.99 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: -1.16 |
References
| 1. Sála M, De Palma AM, Hrebabecký H, Nencka R, Dracínský M, Leyssen P, Neyts J, Holý A.. (2010) Design, synthesis, and biological evaluation of novel coxsackievirus B3 inhibitors., 18 (12): [PMID:20576576] [10.1016/j.bmc.2010.04.081] |
| 2. De Palma AM, Thibaut HJ, van der Linden L, Lanke K, Heggermont W, Ireland S, Andrews R, Arimilli M, Al-Tel TH, De Clercq E, van Kuppeveld F, Neyts J.. (2009) Mutations in the nonstructural protein 3A confer resistance to the novel enterovirus replication inhibitor TTP-8307., 53 (5): [PMID:19237651] [10.1128/aac.00934-08] |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
Source
Source(2):