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ID: ALA2419212
Max Phase: Preclinical
Molecular Formula: C20H32O4
Molecular Weight: 336.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CC[C@H](O)[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)O)O2
Standard InChI: InChI=1S/C20H32O4/c1-13-6-7-14-17(2,3)9-8-15(21)19(14,5)20(13)11-10-18(4,24-20)12-16(22)23/h6,14-15,21H,7-12H2,1-5H3,(H,22,23)/t14-,15-,18-,19+,20+/m0/s1
Standard InChI Key: CFNBFOFYFVOCMG-TYIJSKFUSA-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: 336.47 | Molecular Weight (Monoisotopic): 336.2301 | AlogP: 3.92 | #Rotatable Bonds: 2 |
| Polar Surface Area: 66.76 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 0.55 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 2.81 |
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):