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ID: ALA5183240
Max Phase: Preclinical
Molecular Formula: C16H12N4
Molecular Weight: 260.30
Associated Items:
Representations
Canonical SMILES: Nc1nnc2c([nH]c3ccccc32)c1-c1ccccc1
Standard InChI: InChI=1S/C16H12N4/c17-16-13(10-6-2-1-3-7-10)15-14(19-20-16)11-8-4-5-9-12(11)18-15/h1-9,18H,(H2,17,20)
Standard InChI Key: DHDZFJQQXROKLC-UHFFFAOYSA-N
Associated Targets(Human)
SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 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: 260.30 | Molecular Weight (Monoisotopic): 260.1062 | AlogP: 3.36 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.14 | CX Basic pKa: 7.40 | CX LogP: 2.69 | CX LogD: 2.39 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.55 | Np Likeness Score: -0.29 |
References
| 1. Taylor AM, Bailey C, Belmont LD, Campbell R, Cantone N, Côté A, Crawford TD, Cummings R, DeMent K, Duplessis M, Flynn M, Good AC, Huang HR, Joshi S, Leblanc Y, Murray J, Nasveschuk CG, Neiss A, Poy F, Romero FA, Sandy P, Tang Y, Tsui V, Zawadzke L, Sims RJ, Audia JE, Bellon SF, Magnuson SR, Albrecht BK, Cochran AG.. (2022) GNE-064: A Potent, Selective, and Orally Bioavailable Chemical Probe for the Bromodomains of SMARCA2 and SMARCA4 and the Fifth Bromodomain of PBRM1., 65 (16.0): [PMID:35930799] [10.1021/acs.jmedchem.2c00662] |
Source
Source(1):