| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4641448
Max Phase: Preclinical
Molecular Formula: C30H39NO4
Molecular Weight: 477.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1[C@@H](C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23[C@H](OC(C)=O)/C=C\[C@@H](C)C[C@@H](C)C/C=C\[C@H]3[C@@H]1O
Standard InChI: InChI=1S/C30H39NO4/c1-18-10-9-13-24-28(33)21(4)20(3)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)16-18/h6-9,11-15,18-20,24-28,33H,4,10,16-17H2,1-3,5H3,(H,31,34)/b13-9-,15-14-/t18-,19+,20+,24-,25-,26+,27-,28+,30+/m0/s1
Standard InChI Key: JVHIPYJQMFNCEK-JYQBMYIRSA-N
Associated Targets(Human)
SU.86.86 120 Activities
Molecule Features
| Natural Product: Yes | 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 477.65 | Molecular Weight (Monoisotopic): 477.2879 | AlogP: 4.62 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.63 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.61 | CX LogD: 4.61 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.49 | Np Likeness Score: 2.83 |
References
| 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363] [10.1016/j.bmc.2019.115279] |
Source
Source(1):