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ID: ALA4251191
Max Phase: Preclinical
Molecular Formula: C20H28O4
Molecular Weight: 332.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CC[C@@]2(C)C(C(=O)O)=CCC[C@H]2[C@]1(C)CCC1=CCOC1=O
Standard InChI: InChI=1S/C20H28O4/c1-13-7-10-20(3)15(17(21)22)5-4-6-16(20)19(13,2)11-8-14-9-12-24-18(14)23/h5,9,13,16H,4,6-8,10-12H2,1-3H3,(H,21,22)/t13-,16-,19+,20-/m0/s1
Standard InChI Key: WUUOACSBQPHDQM-NCJOTSGUSA-N
Associated Targets(Human)
MCF7 126967 Activities
A549 127892 Activities
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PC-3 62116 Activities
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Associated Targets(non-human)
Voltage-gated L-type calcium channel 1164 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: 332.44 | Molecular Weight (Monoisotopic): 332.1988 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.42 | CX Basic pKa: | CX LogP: 4.38 | CX LogD: 1.51 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.79 | Np Likeness Score: 3.51 |
References
| 1. Qiao Y, Zheng H, Li L, Zhang J, Li Y, Li S, Zhu R, Zhou J, Zhao S, Jiang Y, Lou H.. (2018) Terpenoids with vasorelaxant effects from the Chinese liverwort Scapania carinthiaca., 26 (14): [PMID:30049584] [10.1016/j.bmc.2018.07.035] |
Source
Source(1):