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ID: ALA5195288
Max Phase: Preclinical
Molecular Formula: C17H18ClN5O2
Molecular Weight: 359.82
Associated Items:
Representations
Canonical SMILES: CC(=O)N1c2ccc(C(N)=O)cc2[C@H](Nc2ncc(Cl)cn2)C[C@@H]1C
Standard InChI: InChI=1S/C17H18ClN5O2/c1-9-5-14(22-17-20-7-12(18)8-21-17)13-6-11(16(19)25)3-4-15(13)23(9)10(2)24/h3-4,6-9,14H,5H2,1-2H3,(H2,19,25)(H,20,21,22)/t9-,14+/m0/s1
Standard InChI Key: KNBYFXZNSOENGW-LKFCYVNXSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
CCL2 Tchem C-C motif chemokine 2 (131 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KCNH2 Tclin HERG (29587 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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BRDT Tchem Bromodomain testis-specific protein (576 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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Associated Targets(non-human)
Mus musculus (284745 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 |
|---|
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: 359.82 | Molecular Weight (Monoisotopic): 359.1149 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 101.21 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 2.32 | CX LogP: 0.85 | CX LogD: 0.85 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.88 | Np Likeness Score: -0.98 |
References
| 1. Humphreys PG, Atkinson SJ, Bamborough P, Bit RA, Chung CW, Craggs PD, Cutler L, Davis R, Ferrie A, Gong G, Gordon LJ, Gray M, Harrison LA, Hayhow TG, Haynes A, Henley N, Hirst DJ, Holyer ID, Lindon MJ, Lovatt C, Lugo D, McCleary S, Molnar J, Osmani Q, Patten C, Preston A, Rioja I, Seal JT, Smithers N, Sun F, Tang D, Taylor S, Theodoulou NH, Thomas C, Watson RJ, Wellaway CR, Zhu L, Tomkinson NCO, Prinjha RK.. (2022) Design, Synthesis, and Characterization of I-BET567, a Pan-Bromodomain and Extra Terminal (BET) Bromodomain Oral Candidate., 65 (3.0): [PMID:34995458] [10.1021/acs.jmedchem.1c01747] |
| 2. Humphreys PG, Anderson NA, Bamborough P, Baxter A, Chung CW, Cookson R, Craggs PD, Dalton T, Fournier JCL, Gordon LJ, Gray HF, Gray MW, Gregory R, Hirst DJ, Jamieson C, Jones KL, Kessedjian H, Lugo D, McGonagle G, Patel VK, Patten C, Poole DL, Prinjha RK, Ramirez-Molina C, Rioja I, Seal G, Stafford KAJ, Shah RR, Tape D, Theodoulou NH, Tomlinson L, Ukuser S, Wall ID, Wellaway N, White G.. (2022) Identification and Optimization of a Ligand-Efficient Benzoazepinone Bromodomain and Extra Terminal (BET) Family Acetyl-Lysine Mimetic into the Oral Candidate Quality Molecule I-BET432., 65 (22.0): [PMID:36378954] [10.1021/acs.jmedchem.2c01102] |
Source
Source(1):