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ID: ALA1828978
Max Phase: Preclinical
Molecular Formula: C14H15N3O2
Molecular Weight: 257.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc2c(c1)CN(C)C(=O)N2
Standard InChI: InChI=1S/C14H15N3O2/c1-8-13(9(2)19-16-8)10-4-5-12-11(6-10)7-17(3)14(18)15-12/h4-6H,7H2,1-3H3,(H,15,18)
Standard InChI Key: DRKGLYHLBGWKHL-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 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: 257.29 | Molecular Weight (Monoisotopic): 257.1164 | AlogP: 2.94 | #Rotatable Bonds: 1 |
| Polar Surface Area: 58.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.74 | CX Basic pKa: 1.42 | CX LogP: 1.42 | CX LogD: 1.42 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.85 | Np Likeness Score: -0.94 |
References
| 1. Hewings DS, Wang M, Philpott M, Fedorov O, Uttarkar S, Filippakopoulos P, Picaud S, Vuppusetty C, Marsden B, Knapp S, Conway SJ, Heightman TD.. (2011) 3,5-dimethylisoxazoles act as acetyl-lysine-mimetic bromodomain ligands., 54 (19): [PMID:21851057] [10.1021/jm200640v] |
| 2. Vaidergorn MM, da Silva Emery F, Ganesan A.. (2021) From Hit Seeking to Magic Bullets: The Successful Union of Epigenetic and Fragment Based Drug Discovery (EPIDD + FBDD)., 64 (19.0): [PMID:34591474] [10.1021/acs.jmedchem.1c00787] |
Source
Source(1):