| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577260
Max Phase: Preclinical
Molecular Formula: C35H29N3O7
Molecular Weight: 603.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1[nH]c2ccccc2c1/C=C1\NC(=O)C2(C=C3c4cc(O)cc(OC)c4C(=O)c4c(O)cc(C)c(c43)O2)NC1=O
Standard InChI: InChI=1S/C35H29N3O7/c1-6-34(3,4)31-20(18-9-7-8-10-22(18)36-31)14-23-32(42)38-35(33(43)37-23)15-21-19-12-17(39)13-25(44-5)26(19)29(41)28-24(40)11-16(2)30(45-35)27(21)28/h6-15,36,39-40H,1H2,2-5H3,(H,37,43)(H,38,42)/b23-14-
Standard InChI Key: IYXYNNPNDDFRPB-UCQKPKSFSA-N
Associated Targets(non-human)
Artemia salina 1320 Activities
Molecule Features
| Natural Product: No | 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: 603.63 | Molecular Weight (Monoisotopic): 603.2006 | AlogP: 4.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 149.98 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.69 | CX Basic pKa: | CX LogP: 5.81 | CX LogD: 5.63 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.15 | Np Likeness Score: 1.43 |
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):