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ID: ALA5277662
Max Phase: Preclinical
Molecular Formula: C14H12N4O2
Molecular Weight: 268.28
Associated Items:
Representations
Canonical SMILES: Cn1cc(Nc2cnccc2C(=O)O)c2cccnc21
Standard InChI: InChI=1S/C14H12N4O2/c1-18-8-12(9-3-2-5-16-13(9)18)17-11-7-15-6-4-10(11)14(19)20/h2-8,17H,1H3,(H,19,20)
Standard InChI Key: RBGNHCYGFBRIRO-UHFFFAOYSA-N
Associated Targets(Human)
KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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A549 (127892 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 268.28 | Molecular Weight (Monoisotopic): 268.0960 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.04 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.43 | CX Basic pKa: 4.02 | CX LogP: 1.88 | CX LogD: -0.72 |
| Aromatic Rings: 3 | Heavy Atoms: 20 | QED Weighted: 0.76 | Np Likeness Score: -0.78 |
References
| 1. Yang GJ, Wu J, Miao L, Zhu MH, Zhou QJ, Lu XJ, Lu JF, Leung CH, Ma DL, Chen J.. (2021) Pharmacological inhibition of KDM5A for cancer treatment., 226 [PMID:34555614] [10.1016/j.ejmech.2021.113855] |
Source
Source(1):