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ID: ALA5205742
Max Phase: Preclinical
Molecular Formula: C32H32FN3O4
Molecular Weight: 541.62
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)cc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)c2cc(-c3cnc(C4CCC4)[nH]3)oc12
Standard InChI: InChI=1S/C32H32FN3O4/c1-17-11-21(33)12-18(2)28(17)39-26-10-9-20(32(3,4)38)13-22(26)24-16-36(5)31(37)23-14-27(40-29(23)24)25-15-34-30(35-25)19-7-6-8-19/h9-16,19,38H,6-8H2,1-5H3,(H,34,35)
Standard InChI Key: IIHWPMZRWLVJKK-UHFFFAOYSA-N
Associated Targets(Human)
Bromodomain-containing protein 9 684 Activities
Peregrin 2217 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Bromodomain-containing protein 4 13122 Activities
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Bromodomain-containing protein 3 1086 Activities
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Bromodomain-containing protein 2 1296 Activities
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Bromodomain testis-specific protein 576 Activities
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CREB-binding protein 1602 Activities
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Histone acetyltransferase p300 1259 Activities
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Cat eye syndrome critical region protein 2 340 Activities
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Histone acetyltransferase PCAF 884 Activities
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Bromodomain-containing protein 7 146 Activities
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Transcription intermediary factor 1-alpha 2087 Activities
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Transcription initiation factor TFIID subunit 1 441 Activities
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Probable global transcription activator SNF2L2 466 Activities
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Transcription activator BRG1 263 Activities
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PH-interacting protein 91 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 |
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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: 541.62 | Molecular Weight (Monoisotopic): 541.2377 | AlogP: 7.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 93.28 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.94 | CX Basic pKa: 5.99 | CX LogP: 5.36 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.12 |
References
| 1. Li J, Zhang C, Xu H, Wang C, Dong R, Shen H, Zhuang X, Chen X, Li Q, Lu J, Zhang M, Wu X, Loomes KM, Zhou Y, Zhang Y, Liu J, Xu Y.. (2022) Structure-Based Discovery and Optimization of Furo[3,2-c]pyridin-4(5H)-one Derivatives as Potent and Second Bromodomain (BD2)-Selective Bromo and Extra Terminal Domain (BET) Inhibitors., 65 (7.0): [PMID:35333526] [10.1021/acs.jmedchem.2c00100] |
Source
Source(1):