| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454555
Max Phase: Preclinical
Molecular Formula: C26H18O4S
Molecular Weight: 426.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1
Standard InChI: InChI=1S/C26H18O4S/c1-13(2)6-5-7-14-10-11-17-18(12-14)24(30)26-20(22(17)28)19-21(27)15-8-3-4-9-16(15)23(29)25(19)31-26/h3-4,6,8-12H,5,7H2,1-2H3
Standard InChI Key: OIICJQPBMXWNNI-UHFFFAOYSA-N
Associated Targets(Human)
DCD Tbio Dermcidin (7 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: 426.49 | Molecular Weight (Monoisotopic): 426.0926 | AlogP: 4.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 68.28 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.08 | CX LogD: 6.08 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 0.58 |
References
| 1. (2016) Seriniquinones, melanoma-specific anticancer agents, |
Source
Source(1):