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ID: ALA4081255
Max Phase: Preclinical
Molecular Formula: C17H18O4
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1CCCCC1=O
Standard InChI: InChI=1S/C17H18O4/c1-10-15(11-6-3-4-8-13(11)18)12-7-5-9-14(20-2)16(12)21-17(10)19/h5,7,9,11,15H,1,3-4,6,8H2,2H3/t11-,15-/m1/s1
Standard InChI Key: AVHLPDFAWFFZGK-IAQYHMDHSA-N
Associated Targets(Human)
NALM-6 592 Activities
HL-60 67320 Activities
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MCF7 126967 Activities
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HUVEC 11049 Activities
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MCF-10A 2462 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: 286.33 | Molecular Weight (Monoisotopic): 286.1205 | AlogP: 3.01 | #Rotatable Bonds: 2 |
| 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: 3.38 | CX LogD: 3.38 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.48 | Np Likeness Score: 0.91 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):