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ID: ALA2419205
Max Phase: Preclinical
Molecular Formula: C25H40O3
Molecular Weight: 388.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/C(C)=C/C[C@]1(C)CC[C@@]2(O1)C(C)=CC[C@H]1C(C)(C)CCC[C@@]12C
Standard InChI: InChI=1S/C25H40O3/c1-8-27-21(26)18(2)12-15-23(6)16-17-25(28-23)19(3)10-11-20-22(4,5)13-9-14-24(20,25)7/h10,12,20H,8-9,11,13-17H2,1-7H3/b18-12+/t20-,23+,24-,25+/m0/s1
Standard InChI Key: HABSJLCIUWZVJD-XBQQJLAASA-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: 388.59 | Molecular Weight (Monoisotopic): 388.2977 | AlogP: 6.38 | #Rotatable Bonds: 4 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.25 | CX LogD: 6.25 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.32 | Np Likeness Score: 2.54 |
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):