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ID: ALA2419206
Max Phase: Preclinical
Molecular Formula: C23H38O2
Molecular Weight: 346.56
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=C(\C)CO)O2
Standard InChI: InChI=1S/C23H38O2/c1-17(16-24)10-13-21(5)14-15-23(25-21)18(2)8-9-19-20(3,4)11-7-12-22(19,23)6/h8,10,19,24H,7,9,11-16H2,1-6H3/b17-10+/t19-,21+,22-,23+/m0/s1
Standard InChI Key: UXIGFXYZNQRAAP-UYUOKSABSA-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: 346.56 | Molecular Weight (Monoisotopic): 346.2872 | AlogP: 5.81 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: 3.12 |
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):