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ID: ALA2419210
Max Phase: Preclinical
Molecular Formula: C22H36O3
Molecular Weight: 348.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(C[C@H]1O[C@@H]1CO)O2
Standard InChI: InChI=1S/C22H36O3/c1-15-7-8-18-19(2,3)9-6-10-21(18,5)22(15)12-11-20(4,25-22)13-16-17(14-23)24-16/h7,16-18,23H,6,8-14H2,1-5H3/t16-,17-,18+,20+,21+,22-/m1/s1
Standard InChI Key: MDYZXVPXJVXOMY-GOLQWDRCSA-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: 348.53 | Molecular Weight (Monoisotopic): 348.2664 | AlogP: 4.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.94 | CX LogD: 3.94 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.60 | Np Likeness Score: 2.67 |
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):