| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5084231
Max Phase: Preclinical
Molecular Formula: C22H22N2O5
Molecular Weight: 394.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
Standard InChI: InChI=1S/C22H22N2O5/c1-13(25)19-20-15(9-24-7-6-22(10-24)11-28-12-22)17(27)4-5-18(20)29-21(19)16-3-2-14(26)8-23-16/h2-5,8,26-27H,6-7,9-12H2,1H3
Standard InChI Key: GCEZJFQSHKFMSA-UHFFFAOYSA-N
Associated Targets(Human)
HERG 29587 Activities
Associated Targets(non-human)
Polyketide synthase Pks13 67344 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Mycobacterium tuberculosis 203094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 394.43 | Molecular Weight (Monoisotopic): 394.1529 | AlogP: 3.33 | #Rotatable Bonds: 4 |
| Polar Surface Area: 96.03 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.25 | CX Basic pKa: 9.22 | CX LogP: 0.17 | CX LogD: 0.15 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.66 | Np Likeness Score: -0.05 |
References
| 1. Wilson C, Ray P, Zuccotto F, Hernandez J, Aggarwal A, Mackenzie C, Caldwell N, Taylor M, Huggett M, Mathieson M, Murugesan D, Smith A, Davis S, Cocco M, Parai MK, Acharya A, Tamaki F, Scullion P, Epemolu O, Riley J, Stojanovski L, Lopez-Román EM, Torres-Gómez PA, Toledo AM, Guijarro-Lopez L, Camino I, Engelhart CA, Schnappinger D, Massoudi LM, Lenaerts A, Robertson GT, Walpole C, Matthews D, Floyd D, Sacchettini JC, Read KD, Encinas L, Bates RH, Green SR, Wyatt PG.. (2022) Optimization of TAM16, a Benzofuran That Inhibits the Thioesterase Activity of Pks13; Evaluation toward a Preclinical Candidate for a Novel Antituberculosis Clinical Target., 65 (1.0): [PMID:34910486] [10.1021/acs.jmedchem.1c01586] |
Source
Source(1):