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ID: ALA4449894
Max Phase: Preclinical
Molecular Formula: C20H25BrN4O5S
Molecular Weight: 513.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)CN3C(=O)N[C@@](C)(C4CC4)C3=O)ccc2Br)C1
Standard InChI: InChI=1S/C20H25BrN4O5S/c1-12-7-8-24(10-12)31(29,30)16-9-14(5-6-15(16)21)22-17(26)11-25-18(27)20(2,13-3-4-13)23-19(25)28/h5-6,9,12-13H,3-4,7-8,10-11H2,1-2H3,(H,22,26)(H,23,28)/t12-,20-/m0/s1
Standard InChI Key: XHAYAQCABOVSNX-YUNKPMOVSA-N
Associated Targets(Human)
ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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TAF1L Tchem Transcription initiation factor TFIID subunit 1-like (141 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
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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: 513.41 | Molecular Weight (Monoisotopic): 512.0729 | AlogP: 2.14 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.89 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.40 | CX Basic pKa: | CX LogP: 1.70 | CX LogD: 1.70 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -2.01 |
References
| 1. Lucas SCC, Atkinson SJ, Bamborough P, Barnett H, Chung CW, Gordon L, Mitchell DJ, Phillipou A, Prinjha RK, Sheppard RJ, Tomkinson NCO, Watson RJ, Demont EH.. (2020) Optimization of Potent ATAD2 and CECR2 Bromodomain Inhibitors with an Atypical Binding Mode., 63 (10): [PMID:32321240] [10.1021/acs.jmedchem.0c00021] |
Source
Source(1):