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ID: ALA2419204
Max Phase: Preclinical
Molecular Formula: C20H34O2
Molecular Weight: 306.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CCO)O2
Standard InChI: InChI=1S/C20H34O2/c1-15-7-8-16-17(2,3)9-6-10-19(16,5)20(15)12-11-18(4,22-20)13-14-21/h7,16,21H,6,8-14H2,1-5H3/t16-,18-,19-,20+/m0/s1
Standard InChI Key: UEIPJHHLOSFGGH-FRYIKTPZSA-N
Associated Targets(Human)
WiDr 1835 Activities
T47D 39041 Activities
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SW1573 1008 Activities
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HeLa 62764 Activities
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HBL-100 746 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: 306.49 | Molecular Weight (Monoisotopic): 306.2559 | AlogP: 4.86 | #Rotatable Bonds: 2 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 4.04 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.74 | Np Likeness Score: 2.91 |
References
| 1. Reta GF, Chiaramello AI, García C, León LG, Martín VS, Padrón JM, Tonn CE, Donadel OJ.. (2013) Derivatives of grindelic acid: from a non-active natural diterpene to synthetic antitumor derivatives., 67 [PMID:23831507] [10.1016/j.ejmech.2013.06.013] |
Source
Source(1):