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ID: ALA1612943
Max Phase: Preclinical
Molecular Formula: C24H27NO7
Molecular Weight: 441.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(OC)c(C2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)c1
Standard InChI: InChI=1S/C24H27NO7/c1-14(26)21-22(17-13-16(29-2)7-9-18(17)30-3)25(24(28)23(21)27)11-10-15-6-8-19(31-4)20(12-15)32-5/h6-9,12-13,22,27H,10-11H2,1-5H3
Standard InChI Key: CEQCZNABXXVWSC-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 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: 441.48 | Molecular Weight (Monoisotopic): 441.1788 | AlogP: 3.25 | #Rotatable Bonds: 9 |
| Polar Surface Area: 94.53 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: | CX LogP: 2.21 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.64 | Np Likeness Score: -0.51 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):