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ID: ALA2419194
Max Phase: Preclinical
Molecular Formula: C39H54N2O3
Molecular Weight: 598.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC[C@H]2C(C)(C)CCC[C@]2(C)[C@@]12CC[C@@](C)(CC(=O)N(Cc1ccccc1)C(C)(C)C(=O)Nc1c(C)cccc1C)O2
Standard InChI: InChI=1S/C39H54N2O3/c1-27-15-13-16-28(2)33(27)40-34(43)36(6,7)41(26-30-17-11-10-12-18-30)32(42)25-37(8)23-24-39(44-37)29(3)19-20-31-35(4,5)21-14-22-38(31,39)9/h10-13,15-19,31H,14,20-26H2,1-9H3,(H,40,43)/t31-,37-,38-,39+/m0/s1
Standard InChI Key: AGBLSDMJJUQHIL-VIKIIVNJSA-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: 598.87 | Molecular Weight (Monoisotopic): 598.4134 | AlogP: 8.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 8.69 | CX LogD: 8.69 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.32 | Np Likeness Score: 0.75 |
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):