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ID: ALA3211486
Max Phase: Preclinical
Molecular Formula: C22H27N3O4
Molecular Weight: 397.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=N/N2CCN(Cc3ccccc3)CC2)cc(OC)c1OC(C)=O
Standard InChI: InChI=1S/C22H27N3O4/c1-17(26)29-22-20(27-2)13-19(14-21(22)28-3)15-23-25-11-9-24(10-12-25)16-18-7-5-4-6-8-18/h4-8,13-15H,9-12,16H2,1-3H3/b23-15+
Standard InChI Key: QQSIELJXVVYHAI-HZHRSRAPSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Associated Targets(non-human)
Heat shock factor protein 1 5445 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
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Properties
| Molecular Weight: 397.48 | Molecular Weight (Monoisotopic): 397.2002 | AlogP: 2.78 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.14 | CX LogP: 2.43 | CX LogD: 2.24 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.41 | Np Likeness Score: -0.72 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):