| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577257
Max Phase: Preclinical
Molecular Formula: C24H33N3O4
Molecular Weight: 427.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1[nH]c2c(C[C@H](O)C(C)(C)O)cccc2c1C[C@@H]1NC(=O)[C@H](C)NC1=O
Standard InChI: InChI=1S/C24H33N3O4/c1-7-23(3,4)20-16(12-17-22(30)25-13(2)21(29)26-17)15-10-8-9-14(19(15)27-20)11-18(28)24(5,6)31/h7-10,13,17-18,27-28,31H,1,11-12H2,2-6H3,(H,25,30)(H,26,29)/t13-,17-,18-/m0/s1
Standard InChI Key: PCQRMVOVGYONSH-KKXDTOCCSA-N
Associated Targets(non-human)
Artemia salina 1320 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: 427.55 | Molecular Weight (Monoisotopic): 427.2471 | AlogP: 1.85 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.45 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.04 | CX Basic pKa: | CX LogP: 1.88 | CX LogD: 1.88 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: 2.05 |
References
| 1. Meng LH, Du FY, Li XM, Pedpradab P, Xu GM, Wang BG.. (2015) Rubrumazines A-C, Indolediketopiperazines of the Isoechinulin Class from Eurotium rubrum MA-150, a Fungus Obtained from Marine Mangrove-Derived Rhizospheric Soil., 78 (4): [PMID:25730346] [10.1021/np5007839] |
Source
Source(1):