| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4642808
Max Phase: Preclinical
Molecular Formula: C24H33NO6
Molecular Weight: 431.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1CCC[C@H]2[C@](C)(CC3=C(O)C(=O)C=C(N[C@@H](CO)C(=O)O)C3=O)[C@@H](C)CC[C@]12C
Standard InChI: InChI=1S/C24H33NO6/c1-13-6-5-7-19-23(13,3)9-8-14(2)24(19,4)11-15-20(28)16(10-18(27)21(15)29)25-17(12-26)22(30)31/h10,14,17,19,25-26,29H,1,5-9,11-12H2,2-4H3,(H,30,31)/t14-,17-,19+,23+,24+/m0/s1
Standard InChI Key: NXSDSSVKCMHVMR-IAOVCDLUSA-N
Associated Targets(Human)
SU.86.86 120 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 431.53 | Molecular Weight (Monoisotopic): 431.2308 | AlogP: 3.06 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.93 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: -1.65 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.38 | Np Likeness Score: 2.60 |
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):