| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2152650
Max Phase: Preclinical
Molecular Formula: C23H25NO4
Molecular Weight: 379.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)c(CCC(C)C)c2c3c1OC(C)(C)N=C3c1cccc(O)c1C2=O
Standard InChI: InChI=1S/C23H25NO4/c1-11(2)9-10-14-17-18-19(13-7-6-8-15(25)16(13)21(17)27)24-23(4,5)28-22(18)12(3)20(14)26/h6-8,11,25-26H,9-10H2,1-5H3
Standard InChI Key: WMURTDFNFBXFFU-UHFFFAOYSA-N
Associated Targets(Human)
Calu-3 339 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 379.46 | Molecular Weight (Monoisotopic): 379.1784 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.12 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.40 | CX Basic pKa: 0.21 | CX LogP: 6.10 | CX LogD: 6.06 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.70 | Np Likeness Score: 1.72 |
References
| 1. Hu Y, Martinez ED, MacMillan JB.. (2012) Anthraquinones from a marine-derived Streptomyces spinoverrucosus., 75 (10): [PMID:23057874] [10.1021/np3004326] |
Source
Source(1):