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ID: ALA2419192
Max Phase: Preclinical
Molecular Formula: C38H60N2O3
Molecular Weight: 592.91
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)NC(C)(C)C(C)(C)C)O2
Standard InChI: InChI=1S/C38H60N2O3/c1-27-19-20-29-33(5,6)21-16-22-37(29,12)38(27)24-23-36(11,43-38)25-30(41)40(26-28-17-14-13-15-18-28)34(7,8)31(42)39-35(9,10)32(2,3)4/h13-15,17-19,29H,16,20-26H2,1-12H3,(H,39,42)/t29-,36-,37-,38+/m0/s1
Standard InChI Key: ICHMCWGAKQTBPI-RHOXKHGNSA-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: 592.91 | Molecular Weight (Monoisotopic): 592.4604 | AlogP: 8.62 | #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: | CX Basic pKa: | CX LogP: 7.97 | CX LogD: 7.97 |
| Aromatic Rings: 1 | Heavy Atoms: 43 | QED Weighted: 0.32 | Np Likeness Score: 1.02 |
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):