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ID: ALA4064997
Max Phase: Preclinical
Molecular Formula: C22H20O5
Molecular Weight: 364.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)Oc2c(OC)cccc2[C@H]1[C@@H]1CCc2cc(OC)ccc2C1=O
Standard InChI: InChI=1S/C22H20O5/c1-12-19(17-5-4-6-18(26-3)21(17)27-22(12)24)16-9-7-13-11-14(25-2)8-10-15(13)20(16)23/h4-6,8,10-11,16,19H,1,7,9H2,2-3H3/t16-,19+/m0/s1
Standard InChI Key: OQGDQXUDWNPKDE-QFBILLFUSA-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: 364.40 | Molecular Weight (Monoisotopic): 364.1311 | AlogP: 3.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.01 | CX LogD: 4.01 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: 0.87 |
References
| 1. (2016) 7 (9): [10.1039/C6MD00118A] |
Source
Source(1):