| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4447858
Max Phase: Preclinical
Molecular Formula: C23H12O6S
Molecular Weight: 416.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCc1ccc2c(=O)c3c(sc4c(=O)c5ccccc5c(=O)c43)c(=O)c2c1
Standard InChI: InChI=1S/C23H12O6S/c24-15(25)8-6-10-5-7-13-14(9-10)21(29)23-17(19(13)27)16-18(26)11-3-1-2-4-12(11)20(28)22(16)30-23/h1-5,7,9H,6,8H2,(H,24,25)
Standard InChI Key: LXKFVYHZECOACS-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: 416.41 | Molecular Weight (Monoisotopic): 416.0355 | AlogP: 2.69 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.58 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.13 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 0.53 |
| Aromatic Rings: 5 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: 0.17 |
References
| 1. (2016) Seriniquinones, melanoma-specific anticancer agents, |
Source
Source(1):