| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2145197
Max Phase: Preclinical
Molecular Formula: C23H30N4O6S
Molecular Weight: 490.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NC12CC3CC(C1)CC(C(=O)N1CCN(S(=O)(=O)c4cccc([N+](=O)[O-])c4)CC1)(C3)C2
Standard InChI: InChI=1S/C23H30N4O6S/c1-16(28)24-23-13-17-9-18(14-23)12-22(11-17,15-23)21(29)25-5-7-26(8-6-25)34(32,33)20-4-2-3-19(10-20)27(30)31/h2-4,10,17-18H,5-9,11-15H2,1H3,(H,24,28)
Standard InChI Key: KUKSUPNXWXXGPJ-UHFFFAOYSA-N
Associated Targets(Human)
Glycoprotein hormones alpha chain 29278 Activities
Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 490.58 | Molecular Weight (Monoisotopic): 490.1886 | AlogP: 1.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.93 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.19 | CX LogP: 1.04 | CX LogD: 1.04 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.50 | Np Likeness Score: -1.82 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):