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ID: ALA3786862
Max Phase: Preclinical
Molecular Formula: C11H10N4O
Molecular Weight: 214.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cnn2c(=O)c3c([nH]c12)CCCC3
Standard InChI: InChI=1S/C11H10N4O/c12-5-7-6-13-15-10(7)14-9-4-2-1-3-8(9)11(15)16/h6,14H,1-4H2
Standard InChI Key: XTTNXYOVGZYVFK-UHFFFAOYSA-N
Associated Targets(Human)
KDM5A Tchem Lysine-specific demethylase 5A (893 Activities)
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: 214.23 | Molecular Weight (Monoisotopic): 214.0855 | AlogP: 0.77 | #Rotatable Bonds: 0 |
| Polar Surface Area: 73.95 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.86 | CX Basic pKa: | CX LogP: 1.06 | CX LogD: 1.06 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: -1.63 |
References
| 1. McAllister TE, England KS, Hopkinson RJ, Brennan PE, Kawamura A, Schofield CJ.. (2016) Recent Progress in Histone Demethylase Inhibitors., 59 (4): [PMID:26710088] [10.1021/acs.jmedchem.5b01758] |
| 2. Gehling VS, Bellon SF, Harmange JC, LeBlanc Y, Poy F, Odate S, Buker S, Lan F, Arora S, Williamson KE, Sandy P, Cummings RT, Bailey CM, Bergeron L, Mao W, Gustafson A, Liu Y, VanderPorten E, Audia JE, Trojer P, Albrecht BK.. (2016) Identification of potent, selective KDM5 inhibitors., 26 (17): [PMID:27476424] [10.1016/j.bmcl.2016.07.026] |
Source
Source(1):