| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5184933
Max Phase: Preclinical
Molecular Formula: C31H29BrN2O2
Molecular Weight: 541.49
Associated Items:
Representations
Canonical SMILES: CNCC[C@@](O)(c1cccc2ccccc12)[C@H](c1ccccc1)c1cc2cc(Br)ccc2nc1OC
Standard InChI: InChI=1S/C31H29BrN2O2/c1-33-18-17-31(35,27-14-8-12-21-9-6-7-13-25(21)27)29(22-10-4-3-5-11-22)26-20-23-19-24(32)15-16-28(23)34-30(26)36-2/h3-16,19-20,29,33,35H,17-18H2,1-2H3/t29-,31-/m1/s1
Standard InChI Key: GOBOQBZOZDRXCQ-BVRKHOPBSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
CACNA1C Tclin Voltage-gated L-type calcium channel alpha-1C subunit (766 Activities)
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SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)
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Associated Targets(non-human)
Cardiac Purkinje fiber (2 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 541.49 | Molecular Weight (Monoisotopic): 540.1412 | AlogP: 6.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 54.38 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.61 | CX Basic pKa: 9.69 | CX LogP: 6.75 | CX LogD: 4.50 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.23 | Np Likeness Score: -0.41 |
References
| 1. Huang Z, Luo W, Xu D, Guo F, Yang M, Zhu Y, Shen L, Chen S, Tang D, Li L, Li Y, Wang B, Franzblau SG, Ding CZ.. (2022) Discovery and preclinical profile of sudapyridine (WX-081), a novel anti-tuberculosis agent., 71 [PMID:35636648] [10.1016/j.bmcl.2022.128824] |
Source
Source(1):