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ID: ALA4126135
Max Phase: Preclinical
Molecular Formula: C22H25NO3
Molecular Weight: 351.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1ccc(OCCCN)cc1
Standard InChI: InChI=1S/C22H25NO3/c1-2-3-8-20-21(18-7-4-5-9-19(18)26-20)22(24)16-10-12-17(13-11-16)25-15-6-14-23/h4-5,7,9-13H,2-3,6,8,14-15,23H2,1H3
Standard InChI Key: XWSGOHFMQOHBJK-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM7A Tchem Lysine-specific demethylase 7 (35 Activities)
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PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
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PHF2 Tbio Lysine-specific demethylase PHF2 (16 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: 351.45 | Molecular Weight (Monoisotopic): 351.1834 | AlogP: 4.73 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.74 | CX LogP: 4.31 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 0.03 |
References
| 1. Bhushan B, Erdmann A, Zhang Y, Belle R, Johannson C, Oppermann U, Hopkinson RJ, Schofield CJ, Kawamura A.. (2018) Investigations on small molecule inhibitors targeting the histone H3K4 tri-methyllysine binding PHD-finger of JmjC histone demethylases., 26 (11): [PMID:29764755] [10.1016/j.bmc.2018.03.030] |
Source
Source(1):