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ID: ALA5174163
Max Phase: Preclinical
Molecular Formula: C20H17Cl2N3O4S2
Molecular Weight: 498.41
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NCC(=O)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2Cl)s1
Standard InChI: InChI=1S/C20H17Cl2N3O4S2/c1-12-2-9-18(30-12)20(27)23-11-19(26)24-17-10-15(7-8-16(17)22)31(28,29)25-14-5-3-13(21)4-6-14/h2-10,25H,11H2,1H3,(H,23,27)(H,24,26)
Standard InChI Key: JFTIBWFVEQKHMS-UHFFFAOYSA-N
Associated Targets(Human)
Nuclear factor of activated T-cells cytoplasmic 1 86 Activities
Serine/threonine protein phosphatase 2B catalytic subunit, alpha isoform 1831 Activities
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Associated Targets(non-human)
4T1 1737 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 |
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Properties
| Molecular Weight: 498.41 | Molecular Weight (Monoisotopic): 497.0038 | AlogP: 4.53 | #Rotatable Bonds: 7 |
| Polar Surface Area: 104.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.75 | CX Basic pKa: | CX LogP: 4.21 | CX LogD: 4.08 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.45 | Np Likeness Score: -2.48 |
References
| 1. Sánchez-Morales A, Biçer A, Panagiotopoulos V, Crecente-Garcia S, Benaiges C, Bayod S, Luís Hernández J, Busqué F, Matsoukas MT, Pérez-Riba M, Alibés R.. (2022) Design and synthesis of a novel non peptide CN-NFATc signaling inhibitor for tumor suppression in triple negative breast cancer., 238 [PMID:35700596] [10.1016/j.ejmech.2022.114514] |
Source
Source(1):