| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4637482
Max Phase: Preclinical
Molecular Formula: C45H57N3O10
Molecular Weight: 799.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1OC(=O)[C@@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](C(C)C)OC(=O)[C@@H](Cc2ccccc2)N(C)C1=O
Standard InChI: InChI=1S/C45H57N3O10/c1-27(2)37-40(50)46(7)35(25-31-18-14-11-15-19-31)44(54)57-39(29(5)6)42(52)48(9)36(26-32-20-22-33(49)23-21-32)45(55)58-38(28(3)4)41(51)47(8)34(43(53)56-37)24-30-16-12-10-13-17-30/h10-23,27-29,34-39,49H,24-26H2,1-9H3/t34-,35-,36-,37+,38+,39+/m1/s1
Standard InChI Key: KDXYYRZHRDVSQM-WXWJZEDASA-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: 799.96 | Molecular Weight (Monoisotopic): 799.4044 | AlogP: 4.62 | #Rotatable Bonds: 9 |
| Polar Surface Area: 160.06 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.50 | CX Basic pKa: | CX LogP: 6.97 | CX LogD: 6.96 |
| Aromatic Rings: 3 | Heavy Atoms: 58 | QED Weighted: 0.24 | Np Likeness Score: 0.49 |
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):