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ID: ALA4280613
Max Phase: Preclinical
Molecular Formula: C18H17N3O3
Molecular Weight: 323.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccccc1CCn1cnc(-c2cc(C(=O)O)ccn2)c1
Standard InChI: InChI=1S/C18H17N3O3/c1-24-17-5-3-2-4-13(17)7-9-21-11-16(20-12-21)15-10-14(18(22)23)6-8-19-15/h2-6,8,10-12H,7,9H2,1H3,(H,22,23)
Standard InChI Key: WIFDYYDCPDNMJO-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
KDM5B Tchem Lysine-specific demethylase 5B (814 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A/5B (101 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: 323.35 | Molecular Weight (Monoisotopic): 323.1270 | AlogP: 2.89 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.24 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 2.89 | CX LogP: 2.44 | CX LogD: -0.55 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.68 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):