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ID: ALA2419193
Max Phase: Preclinical
Molecular Formula: C37H56N2O3
Molecular Weight: 576.87
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)NC1CCCCC1)O2
Standard InChI: InChI=1S/C37H56N2O3/c1-27-19-20-30-33(2,3)21-14-22-36(30,7)37(27)24-23-35(6,42-37)25-31(40)39(26-28-15-10-8-11-16-28)34(4,5)32(41)38-29-17-12-9-13-18-29/h8,10-11,15-16,19,29-30H,9,12-14,17-18,20-26H2,1-7H3,(H,38,41)/t30-,35-,36-,37+/m0/s1
Standard InChI Key: RRGLGMKCJPYRRP-VHVPYYPQSA-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: 576.87 | Molecular Weight (Monoisotopic): 576.4291 | AlogP: 8.12 | #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: 7.45 | CX LogD: 7.45 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.33 | Np Likeness Score: 0.92 |
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):