| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3785404
Max Phase: Preclinical
Molecular Formula: C22H22N6O2
Molecular Weight: 402.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nc(Oc2cnn([C@@H]3CCCN(Cc4ccccc4)C3)c2)nc2cnccc12
Standard InChI: InChI=1S/C22H22N6O2/c29-21-19-8-9-23-12-20(19)25-22(26-21)30-18-11-24-28(15-18)17-7-4-10-27(14-17)13-16-5-2-1-3-6-16/h1-3,5-6,8-9,11-12,15,17H,4,7,10,13-14H2,(H,25,26,29)/t17-/m1/s1
Standard InChI Key: CCZFELUQXWMJLX-QGZVFWFLSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 402.46 | Molecular Weight (Monoisotopic): 402.1804 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.17 | CX Basic pKa: 8.24 | CX LogP: 3.31 | CX LogD: 2.41 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: -1.22 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
Source
Source(1):