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ID: ALA4246969
Max Phase: Preclinical
Molecular Formula: C19H18N2O3
Molecular Weight: 322.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1-c1ccc(=O)n(Cc2ccc(C3CO3)cc2)c1
Standard InChI: InChI=1S/C19H18N2O3/c1-12-19(13(2)24-20-12)16-7-8-18(22)21(10-16)9-14-3-5-15(6-4-14)17-11-23-17/h3-8,10,17H,9,11H2,1-2H3
Standard InChI Key: IELJHNIVCXDKQD-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
CREBBP Tchem CREB-binding protein (1602 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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PHIP Tbio PH-interacting protein (91 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: 322.36 | Molecular Weight (Monoisotopic): 322.1317 | AlogP: 3.24 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.39 | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.06 |
References
| 1. Kharenko OA, Patel RG, Brown SD, Calosing C, White A, Lakshminarasimhan D, Suto RK, Duffy BC, Kitchen DB, McLure KG, Hansen HC, van der Horst EH, Young PR.. (2018) Design and Characterization of Novel Covalent Bromodomain and Extra-Terminal Domain (BET) Inhibitors Targeting a Methionine., 61 (18): [PMID:30165024] [10.1021/acs.jmedchem.8b00666] |
Source
Source(1):