| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4104554
Max Phase: Preclinical
Molecular Formula: C15H14O4
Molecular Weight: 258.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2ccccc2[C@H]1[C@@H]1COCCC1=O
Standard InChI: InChI=1S/C15H14O4/c1-9-14(11-8-18-7-6-12(11)16)10-4-2-3-5-13(10)19-15(9)17/h2-5,11,14H,1,6-8H2/t11-,14+/m1/s1
Standard InChI Key: UMZJZEVWOLVIEJ-RISCZKNCSA-N
Associated Targets(Human)
NALM-6 592 Activities
HL-60 67320 Activities
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MCF7 126967 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 |
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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: 258.27 | Molecular Weight (Monoisotopic): 258.0892 | AlogP: 1.85 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.16 | CX LogD: 2.16 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.44 | Np Likeness Score: 1.00 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):