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ID: ALA2017287
Max Phase: Preclinical
Molecular Formula: C24H22N4O3
Molecular Weight: 414.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)ncc1[nH]c(=O)n(C(C)c3ccccc3)c12
Standard InChI: InChI=1S/C24H22N4O3/c1-13-22(15(3)31-27-13)18-10-19-17(11-21(18)30-4)23-20(12-25-19)26-24(29)28(23)14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,26,29)
Standard InChI Key: JNYUGWPUYNNZOZ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 (196354 Activities)
CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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PBMC (10003 Activities)
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THP-1 (11052 Activities)
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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 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: 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: 414.47 | Molecular Weight (Monoisotopic): 414.1692 | AlogP: 4.77 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.05 | CX Basic pKa: 3.02 | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.46 | Np Likeness Score: -0.87 |
References
| 1. Mirguet O, Lamotte Y, Donche F, Toum J, Gellibert F, Bouillot A, Gosmini R, Nguyen VL, Delannée D, Seal J, Blandel F, Boullay AB, Boursier E, Martin S, Brusq JM, Krysa G, Riou A, Tellier R, Costaz A, Huet P, Dudit Y, Trottet L, Kirilovsky J, Nicodeme E.. (2012) From ApoA1 upregulation to BET family bromodomain inhibition: discovery of I-BET151., 22 (8): [PMID:22386529] [10.1016/j.bmcl.2012.01.125] |
| 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):