| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4569826
Max Phase: Preclinical
Molecular Formula: C26H27N5O5S
Molecular Weight: 521.60
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3ccccc3)c3ccccc23)C[C@@H]1O
Standard InChI: InChI=1S/C26H27N5O5S/c27-37(34,35)36-15-18-10-19(11-24(18)32)30-26-21(12-28-16-29-26)25(33)22-14-31(13-17-6-2-1-3-7-17)23-9-5-4-8-20(22)23/h1-9,12,14,16,18-19,24,32H,10-11,13,15H2,(H2,27,34,35)(H,28,29,30)/t18-,19-,24+/m1/s1
Standard InChI Key: OVTMDKYPGLBLQS-IECBHUPTSA-N
Associated Targets(Human)
SUMO-activating enzyme 861 Activities
NEDD8 activating enzyme 447 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: 521.60 | Molecular Weight (Monoisotopic): 521.1733 | AlogP: 2.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.40 | CX Basic pKa: 4.18 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.62 |
References
| 1. (2017) Novel heterocyclic compound, method for preparing same, and pharmaceutical composition comprising same as active ingredient for preventing or treating cancer, |
Source
Source(1):