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ID: ALA4126240
Max Phase: Preclinical
Molecular Formula: C24H28I3NO3
Molecular Weight: 632.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCc1oc2ccccc2c1C(=O)c1cc(I)c(OCC[N+](C)(C)C)c(I)c1.[I-]
Standard InChI: InChI=1S/C24H28I2NO3.HI/c1-5-6-10-21-22(17-9-7-8-11-20(17)30-21)23(28)16-14-18(25)24(19(26)15-16)29-13-12-27(2,3)4;/h7-9,11,14-15H,5-6,10,12-13H2,1-4H3;1H/q+1;/p-1
Standard InChI Key: SRDQHWJSLLOESX-UHFFFAOYSA-M
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: 632.30 | Molecular Weight (Monoisotopic): 632.0153 | AlogP: 6.30 | #Rotatable Bonds: 9 |
| Polar Surface Area: 39.44 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.76 | CX LogD: 2.76 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: 0.22 |
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] |
| 2. Teske KA, Hadden MK.. (2017) Methyllysine binding domains: Structural insight and small molecule probe development., 136 [PMID:28478342] [10.1016/j.ejmech.2017.04.047] |
Source
Source(1):