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ID: ALA3779953
Max Phase: Preclinical
Molecular Formula: C15H18N4O2
Molecular Weight: 286.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cn2c(n1)CCN(Cc1cc(C(=O)O)ccn1)CC2
Standard InChI: InChI=1S/C15H18N4O2/c1-11-9-19-7-6-18(5-3-14(19)17-11)10-13-8-12(15(20)21)2-4-16-13/h2,4,8-9H,3,5-7,10H2,1H3,(H,20,21)
Standard InChI Key: WFMDBDXXUSMLTJ-UHFFFAOYSA-N
Associated Targets(Human)
KDM6A Tchem Lysine-specific demethylase 6A (39 Activities)
PHF8 Tchem Histone lysine demethylase PHF8 (151 Activities)
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KDM2B Tchem Lysine-specific demethylase 2B (347 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM5B Tchem Lysine-specific demethylase 5B (814 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: 286.33 | Molecular Weight (Monoisotopic): 286.1430 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 71.25 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.20 | CX Basic pKa: 7.48 | CX LogP: -1.96 | CX LogD: -2.07 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -1.40 |
References
| 1. Abdel-Magid AF.. (2016) Inhibition of Histone Demethylases Offers a Novel and Promising Approach for the Treatment of Cancer and Other Diseases., 7 (2): [PMID:26985284] [10.1021/acsmedchemlett.5b00437] |
Source
Source(1):