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ID: ALA3108956
Max Phase: Preclinical
Molecular Formula: C13H10N2O4
Molecular Weight: 258.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccnc(-c2cc(C(=O)O)ccn2)c1
Standard InChI: InChI=1S/C13H10N2O4/c1-19-13(18)9-3-5-15-11(7-9)10-6-8(12(16)17)2-4-14-10/h2-7H,1H3,(H,16,17)
Standard InChI Key: GDIPAQOCWAFNMZ-UHFFFAOYSA-N
Associated Targets(Human)
HCT-116 (91556 Activities)
LNCaP (8286 Activities)
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KDM1A Tchem Lysine-specific histone demethylase 1 (3916 Activities)
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KDM6B Tchem Lysine-specific demethylase 6B (280 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KDM2A Tchem Lysine-specific demethylase 2A (198 Activities)
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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KDM3A Tchem Lysine-specific demethylase 3A (116 Activities)
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KDM5C Tchem Lysine-specific demethylase 5C (224 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: 258.23 | Molecular Weight (Monoisotopic): 258.0641 | AlogP: 1.63 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.38 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.59 | CX Basic pKa: 1.39 | CX LogP: 1.62 | CX LogD: -1.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -0.31 |
References
| 1. Rotili D, Tomassi S, Conte M, Benedetti R, Tortorici M, Ciossani G, Valente S, Marrocco B, Labella D, Novellino E, Mattevi A, Altucci L, Tumber A, Yapp C, King ON, Hopkinson RJ, Kawamura A, Schofield CJ, Mai A.. (2014) Pan-histone demethylase inhibitors simultaneously targeting Jumonji C and lysine-specific demethylases display high anticancer activities., 57 (1): [PMID:24325601] [10.1021/jm4012802] |
| 2. Fu YD, Huang MJ, Guo JW, You YZ, Liu HM, Huang LH, Yu B.. (2020) Targeting histone demethylase KDM5B for cancer treatment., 208 [PMID:32883639] [10.1016/j.ejmech.2020.112760] |
Source
Source(1):