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ID: ALA4283132
Max Phase: Preclinical
Molecular Formula: C12H13N3O2
Molecular Weight: 231.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1cnc(-c2cc(C(=O)O)ccn2)c1
Standard InChI: InChI=1S/C12H13N3O2/c1-2-5-15-7-11(14-8-15)10-6-9(12(16)17)3-4-13-10/h3-4,6-8H,2,5H2,1H3,(H,16,17)
Standard InChI Key: OJXCGLCDLOSZJU-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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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
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Properties
| Molecular Weight: 231.25 | Molecular Weight (Monoisotopic): 231.1008 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.01 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.69 | CX Basic pKa: 2.90 | CX LogP: 1.46 | CX LogD: -1.53 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.87 | Np Likeness Score: -0.82 |
References
| 1. (2016) Histone demethylase inhibitors, |
Source
Source(1):