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ID: ALA4176411
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1c(O)c2c(c(O)c1OC)C(=O)C[C@H](c1ccccc1)O2
Standard InChI: InChI=1S/C17H16O6/c1-21-16-13(19)12-10(18)8-11(9-6-4-3-5-7-9)23-15(12)14(20)17(16)22-2/h3-7,11,19-20H,8H2,1-2H3/t11-/m1/s1
Standard InChI Key: KZDDYSMOBDHKFT-LLVKDONJSA-N
Associated Targets(Human)
Bcl-xL/BAK 60 Activities
Induced myeloid leukemia cell differentiation protein Mcl-1/BH3-interacting domain death agonist 60 Activities
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HEK293 82097 Activities
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KB 17409 Activities
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Molecule Features
| Natural Product: Yes | 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: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 2.82 | #Rotatable Bonds: 3 |
| 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: 9.24 | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.85 | Np Likeness Score: 1.48 |
References
| 1. Gény C, Abou Samra A, Retailleau P, Iorga BI, Nedev H, Awang K, Roussi F, Litaudon M, Dumontet V.. (2017) (+)- and (-)-Ecarlottones, Uncommon Chalconoids from Fissistigma latifolium with Pro-Apoptotic Activity., 80 (12): [PMID:29160716] [10.1021/acs.jnatprod.7b00494] |
Source
Source(1):