| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4443331
Max Phase: Preclinical
Molecular Formula: C42H49N3O3
Molecular Weight: 643.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CCCCCC(=O)NCCc2c[nH]c3ccc(OC)cc23)cc1)c1ccccc1
Standard InChI: InChI=1S/C42H49N3O3/c1-4-38(32-14-8-5-9-15-32)42(33-16-10-6-11-17-33)34-19-21-36(22-20-34)48-29-28-45(2)27-13-7-12-18-41(46)43-26-25-35-31-44-40-24-23-37(47-3)30-39(35)40/h5-6,8-11,14-17,19-24,30-31,44H,4,7,12-13,18,25-29H2,1-3H3,(H,43,46)/b42-38-
Standard InChI Key: CYWHQTXKGSOJJT-CWAJCWQHSA-N
Associated Targets(Human)
MCF7:TAM1 25 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: 643.87 | Molecular Weight (Monoisotopic): 643.3774 | AlogP: 8.78 | #Rotatable Bonds: 18 |
| Polar Surface Area: 66.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 8.61 | CX LogD: 6.74 |
| Aromatic Rings: 5 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: -0.47 |
References
| 1. Wang SY, Shi XC, Laborda P.. (2020) Indole-based melatonin analogues: Synthetic approaches and biological activity., 185 [PMID:31727472] [10.1016/j.ejmech.2019.111847] |
Source
Source(1):