| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289513
Max Phase: Preclinical
Molecular Formula: C22H36O4
Molecular Weight: 364.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\CCCCCCCCC(=O)C1=C(O)CC[C@@H](O)C1=O
Standard InChI: InChI=1S/C22H36O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18(23)21-19(24)16-17-20(25)22(21)26/h6-7,20,24-25H,2-5,8-17H2,1H3/b7-6-/t20-/m1/s1
Standard InChI Key: URQIXKBPBUXBHD-PXDRNWIDSA-N
Associated Targets(Human)
K562 73714 Activities
Associated Targets(non-human)
Cladosporium cladosporioides 101 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cladosporium sphaerospermum 47 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 364.53 | Molecular Weight (Monoisotopic): 364.2614 | AlogP: 5.35 | #Rotatable Bonds: 14 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.80 | CX Basic pKa: | CX LogP: 5.82 | CX LogD: 3.27 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.25 | Np Likeness Score: 1.55 |
References
| 1. Ferreira EA, Reigada JB, Correia MV, Young MC, Guimarães EF, Franchi GC, Nowill AE, Lago JH, Yamaguchi LF, Kato MJ.. (2014) Antifungal and cytotoxic 2-acylcyclohexane-1,3-diones from Peperomia alata and P. trineura., 77 (6): [PMID:24905499] [10.1021/np500130x] |
Source
Source(1):