| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4454033
Max Phase: Preclinical
Molecular Formula: C16H15N5O3S2
Molecular Weight: 389.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)Nc1ccc(-c2cc(/C=C3\SC(=N)NC3=O)cnc2N)cc1
Standard InChI: InChI=1S/C16H15N5O3S2/c1-26(23,24)21-11-4-2-10(3-5-11)12-6-9(8-19-14(12)17)7-13-15(22)20-16(18)25-13/h2-8,21H,1H3,(H2,17,19)(H2,18,20,22)/b13-7-
Standard InChI Key: CGMYGQBFJRPLIT-QPEQYQDCSA-N
Associated Targets(Human)
PIP4K2A Tbio Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha (1501 Activities)
PIP4K2B Tchem Phosphatidylinositol-5-phosphate 4-kinase type-2 beta (392 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PIP5K1C Tchem Phosphatidylinositol-4-phosphate 5-kinase type-1 gamma (331 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PIP4K2C Tchem Phosphatidylinositol-5-phosphate 4-kinase type-2 gamma (641 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: 389.46 | Molecular Weight (Monoisotopic): 389.0616 | AlogP: 1.84 | #Rotatable Bonds: 4 |
| Polar Surface Area: 138.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 6.08 | CX LogP: 0.43 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.59 | Np Likeness Score: -1.28 |
References
| 1. Manz TD, Sivakumaren SC, Ferguson FM, Zhang T, Yasgar A, Seo HS, Ficarro SB, Card JD, Shim H, Miduturu CV, Simeonov A, Shen M, Marto JA, Dhe-Paganon S, Hall MD, Cantley LC, Gray NS.. (2020) Discovery and Structure-Activity Relationship Study of (Z)-5-Methylenethiazolidin-4-one Derivatives as Potent and Selective Pan-phosphatidylinositol 5-Phosphate 4-Kinase Inhibitors., 63 (9): [PMID:32298120] [10.1021/acs.jmedchem.0c00227] |
Source
Source(1):