ID: ALA4648004
Chembl Id: CHEMBL4648004
PubChem CID: 156021310
Max Phase: Preclinical
Molecular Formula: C23H27NO4
Molecular Weight: 381.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1ccc2c(c1)-c1cc(OC)c(OC)cc1C1CN3CCC[C@H]3[C@@H](O)C21
Standard InChI: InChI=1S/C23H27NO4/c1-26-13-6-7-14-15(9-13)16-10-20(27-2)21(28-3)11-17(16)18-12-24-8-4-5-19(24)23(25)22(14)18/h6-7,9-11,18-19,22-23,25H,4-5,8,12H2,1-3H3/t18?,19-,22?,23+/m0/s1
Standard InChI Key: BJNCGSCVPRHTNV-JNCJJFRGSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 381.47 | Molecular Weight (Monoisotopic): 381.1940 | AlogP: 3.40 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.16 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.86 | CX LogP: 2.63 | CX LogD: 1.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.88 | Np Likeness Score: 0.61 |
| 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] |
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