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ID: ALA3086456
Max Phase: Preclinical
Molecular Formula: C23H28O6
Molecular Weight: 400.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)[C@@]23[C@@H]4OC(C)(C)O[C@]25OC[C@]2(C=CC(=O)C(C)(C)[C@H]2[C@@H]5O)[C@@H]3CC[C@@H]14
Standard InChI: InChI=1S/C23H28O6/c1-11-12-6-7-13-21-9-8-14(24)19(2,3)15(21)17(26)23(27-10-21)22(13,16(11)25)18(12)28-20(4,5)29-23/h8-9,12-13,15,17-18,26H,1,6-7,10H2,2-5H3/t12-,13-,15+,17-,18+,21+,22-,23-/m0/s1
Standard InChI Key: KNIWNVJMCVCYOX-XVJLLRTASA-N
Associated Targets(Human)
MDA-MB-231 73002 Activities
HMEC 560 Activities
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MCF7 126967 Activities
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Associated Targets(non-human)
Mus musculus 284745 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: 400.47 | Molecular Weight (Monoisotopic): 400.1886 | AlogP: 2.16 | #Rotatable Bonds: 0 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.94 | CX Basic pKa: | CX LogP: 2.80 | CX LogD: 2.80 |
| Aromatic Rings: 0 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: 3.29 |
References
| 1. Ding C, Zhang Y, Chen H, Yang Z, Wild C, Ye N, Ester CD, Xiong A, White MA, Shen Q, Zhou J.. (2013) Oridonin ring A-based diverse constructions of enone functionality: identification of novel dienone analogues effective for highly aggressive breast cancer by inducing apoptosis., 56 (21): [PMID:24128046] [10.1021/jm401248x] |
Source
Source(1):