| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5277147
Max Phase: Preclinical
Molecular Formula: C40H43N3O4
Molecular Weight: 629.80
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)C4=C(C#N)C(=N)OC5(C(=O)N(Cc6ccc(C)cc6)c6ccccc65)C4C[C@@H]32)C1
Standard InChI: InChI=1S/C40H43N3O4/c1-23-9-11-25(12-10-23)22-43-34-8-6-5-7-31(34)40(37(43)45)33-20-32-28-14-13-26-19-27(46-24(2)44)15-17-38(26,3)30(28)16-18-39(32,4)35(33)29(21-41)36(42)47-40/h5-13,27-28,30,32-33,42H,14-20,22H2,1-4H3/t27-,28+,30-,32-,33?,38-,39-,40?/m0/s1
Standard InChI Key: WSONPVJRDPYNEM-FVNJRYNMSA-N
Associated Targets(Human)
T-24 2342 Activities
MGC-803 6426 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 |
|---|
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: 629.80 | Molecular Weight (Monoisotopic): 629.3254 | AlogP: 7.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 103.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 5.23 | CX LogP: 6.51 | CX LogD: 6.50 |
| Aromatic Rings: 2 | Heavy Atoms: 47 | QED Weighted: 0.28 | Np Likeness Score: 0.78 |
References
| 1. Kaur M, Singh M, Chadha N, Silakari O.. (2016) Oxindole: A chemical prism carrying plethora of therapeutic benefits., 123 [PMID:27543880] [10.1016/j.ejmech.2016.08.011] |
Source
Source(1):