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ID: ALA4210154
Max Phase: Preclinical
Molecular Formula: C19H20O6
Molecular Weight: 344.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C[C@@H]2COc3cc(OC)c(C)c(O)c3C2=O)c(O)c1
Standard InChI: InChI=1S/C19H20O6/c1-10-15(24-3)8-16-17(18(10)21)19(22)12(9-25-16)6-11-4-5-13(23-2)7-14(11)20/h4-5,7-8,12,20-21H,6,9H2,1-3H3/t12-/m1/s1
Standard InChI Key: CSRHPQPWJUWOAK-GFCCVEGCSA-N
Associated Targets(Human)
SK-MEL-2 46422 Activities
KB 17409 Activities
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Lu1 576 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: 344.36 | Molecular Weight (Monoisotopic): 344.1260 | AlogP: 2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.88 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.66 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.89 | Np Likeness Score: 1.58 |
References
| 1. Simon L, Abdul Salam AA, Madan Kumar S, Shilpa T, Srinivasan KK, Byrappa K.. (2017) Synthesis, anticancer, structural, and computational docking studies of 3-benzylchroman-4-one derivatives., 27 (23): [PMID:29074256] [10.1016/j.bmcl.2017.10.026] |
Source
Source(1):