| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5209431
Max Phase: Preclinical
Molecular Formula: C18H15N7O2S2
Molecular Weight: 425.50
Associated Items:
Representations
Canonical SMILES: Cc1ccc2[nH]c(Sc3nc4c(c(=O)[nH]c(=O)n4C)n3Cc3cncs3)nc2c1
Standard InChI: InChI=1S/C18H15N7O2S2/c1-9-3-4-11-12(5-9)21-16(20-11)29-18-22-14-13(15(26)23-17(27)24(14)2)25(18)7-10-6-19-8-28-10/h3-6,8H,7H2,1-2H3,(H,20,21)(H,23,26,27)
Standard InChI Key: ABBSGFODBZCZGU-UHFFFAOYSA-N
Associated Targets(Human)
Tryptophan 5-hydroxylase 1 286 Activities
Tryptophan 5-hydroxylase 2 43 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: | 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 |
|---|
Properties
| Molecular Weight: 425.50 | Molecular Weight (Monoisotopic): 425.0729 | AlogP: 2.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.25 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: 4.09 | CX LogP: 3.10 | CX LogD: 3.10 |
| Aromatic Rings: 5 | Heavy Atoms: 29 | QED Weighted: 0.46 | Np Likeness Score: -2.03 |
References
| 1. Specker E, Matthes S, Wesolowski R, Schütz A, Grohmann M, Alenina N, Pleimes D, Mallow K, Neuenschwander M, Gogolin A, Weise M, Pfeifer J, Ziebart N, Heinemann U, von Kries JP, Nazaré M, Bader M.. (2022) Structure-Based Design of Xanthine-Benzimidazole Derivatives as Novel and Potent Tryptophan Hydroxylase Inhibitors., 65 (16.0): [PMID:35921615] [10.1021/acs.jmedchem.2c00598] |
Source
Source(1):