| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3577258
Max Phase: Preclinical
Molecular Formula: C34H45N3O2
Molecular Weight: 527.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1[nH]c2c(CC=C(C)C)cc(CC=C(C)C)c(CC=C(C)C)c2c1/C=C1\NC(=O)[C@H](C)NC1=O
Standard InChI: InChI=1S/C34H45N3O2/c1-11-34(9,10)31-27(19-28-33(39)35-23(8)32(38)36-28)29-26(17-14-22(6)7)24(15-12-20(2)3)18-25(30(29)37-31)16-13-21(4)5/h11-14,18-19,23,37H,1,15-17H2,2-10H3,(H,35,39)(H,36,38)/b28-19-/t23-/m0/s1
Standard InChI Key: VFKFPZJHUBATFI-QYSZHFNSSA-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: 527.75 | Molecular Weight (Monoisotopic): 527.3512 | AlogP: 7.13 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.99 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.52 | CX Basic pKa: | CX LogP: 7.38 | CX LogD: 7.38 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: 1.68 |
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):