| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4160174
Max Phase: Preclinical
Molecular Formula: C17H14O3
Molecular Weight: 266.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1cccc(O)c1)/C=C/c1cccc(O)c1
Standard InChI: InChI=1S/C17H14O3/c18-15(9-7-13-3-1-5-16(19)11-13)10-8-14-4-2-6-17(20)12-14/h1-12,19-20H/b9-7+,10-8+
Standard InChI Key: WOHFCBMZGVNRBL-FIFLTTCUSA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
RPMI-7951 420 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
HUVEC 11049 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
Luciferin 4-monooxygenase 66902 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
SVR 53 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 266.30 | Molecular Weight (Monoisotopic): 266.0943 | AlogP: 3.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.10 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 0.49 |
References
| 1. Deck LM, Hunsaker LA, Vander Jagt TA, Whalen LJ, Royer RE, Vander Jagt DL.. (2018) Activation of anti-oxidant Nrf2 signaling by enone analogues of curcumin., 143 [PMID:29223100] [10.1016/j.ejmech.2017.11.048] |
| 2. Moreira J, Saraiva L, Pinto MM, Cidade H.. (2020) Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies., 192 [PMID:32172081] [10.1016/j.ejmech.2020.112177] |
Source
Source(1):