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ID: ALA1602413
Max Phase: Preclinical
Molecular Formula: C17H16O5
Molecular Weight: 300.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)Oc2ccc(C(C)=O)cc2)c(OC)c1
Standard InChI: InChI=1S/C17H16O5/c1-11(18)12-4-6-13(7-5-12)22-17(19)15-9-8-14(20-2)10-16(15)21-3/h4-10H,1-3H3
Standard InChI Key: YKUWZRVSEVXTHZ-UHFFFAOYSA-N
Associated Targets(Human)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
microRNA 21 (64692 Activities)
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YWHAG Tchem 14-3-3 protein gamma (58 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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HEK293 (82097 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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ampC Beta-lactamase AmpC (62480 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: 300.31 | Molecular Weight (Monoisotopic): 300.0998 | AlogP: 3.13 | #Rotatable Bonds: 5 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -0.45 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):