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ID: ALA2419207
Max Phase: Preclinical
Molecular Formula: C24H38O3
Molecular Weight: 374.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)/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/C24H38O3/c1-7-26-20(25)10-8-14-22(5)16-17-24(27-22)18(2)11-12-19-21(3,4)13-9-15-23(19,24)6/h8,10-11,19H,7,9,12-17H2,1-6H3/b10-8+/t19-,22+,23-,24+/m0/s1
Standard InChI Key: BGBHRGHJXNICTI-IGHCENTOSA-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: 374.57 | Molecular Weight (Monoisotopic): 374.2821 | AlogP: 5.99 | #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: 5.86 | CX LogD: 5.86 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.34 | Np Likeness Score: 2.51 |
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):