| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4067918
Max Phase: Preclinical
Molecular Formula: C16H16O3
Molecular Weight: 256.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1CCCCC1=O
Standard InChI: InChI=1S/C16H16O3/c1-10-15(11-6-2-4-8-13(11)17)12-7-3-5-9-14(12)19-16(10)18/h3,5,7,9,11,15H,1-2,4,6,8H2/t11-,15-/m1/s1
Standard InChI Key: JMRNFENMKLGQMG-IAQYHMDHSA-N
Associated Targets(Human)
NALM-6 592 Activities
HL-60 67320 Activities
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MCF7 126967 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 256.30 | Molecular Weight (Monoisotopic): 256.1099 | AlogP: 3.00 | #Rotatable Bonds: 1 |
| Polar Surface Area: 43.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.44 | Np Likeness Score: 0.82 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):