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ID: ALA1393975
Max Phase: Preclinical
Molecular Formula: C20H22N2O5
Molecular Weight: 370.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)C3)c(OC)c1OC
Standard InChI: InChI=1S/C20H22N2O5/c1-10-7-13(23)17-15(8-10)27-20(22)12(9-21)16(17)11-5-6-14(24-2)19(26-4)18(11)25-3/h5-6,10,16H,7-8,22H2,1-4H3
Standard InChI Key: OUUZFLSIDLGBDH-UHFFFAOYSA-N
Associated Targets(Human)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 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: 370.41 | Molecular Weight (Monoisotopic): 370.1529 | AlogP: 2.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 103.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.93 | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.87 | Np Likeness Score: -0.41 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):