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ID: ALA4171228
Max Phase: Preclinical
Molecular Formula: C26H21N5O2
Molecular Weight: 435.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(cc1-c1c(C)noc1C)[nH]c1nc(C)nc(-c3ccnc4ccccc34)c12
Standard InChI: InChI=1S/C26H21N5O2/c1-13-23(14(2)33-31-13)19-11-21-18(12-22(19)32-4)24-25(28-15(3)29-26(24)30-21)17-9-10-27-20-8-6-5-7-16(17)20/h5-12H,1-4H3,(H,28,29,30)
Standard InChI Key: AEANZCXROGPSBY-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)
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ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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BRD1 Tchem Bromodomain-containing protein 1 (256 Activities)
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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD8 Tbio Bromodomain-containing protein 8 (40 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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BRPF1 Tchem Peregrin (2217 Activities)
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BRPF3 Tchem Bromodomain and PHD finger-containing protein 3 (154 Activities)
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BPTF Tchem Nucleosome-remodeling factor subunit BPTF (194 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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SMARCA4 Tchem Transcription activator BRG1 (263 Activities)
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TAF1 Tchem Transcription initiation factor TFIID subunit 1 (441 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 Activities)
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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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MV4-11 (7307 Activities)
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MDA-MB-157 (173 Activities)
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MDA-MB-453 (1139 Activities)
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MDA-MB-361 (612 Activities)
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MDA-MB-231 (73002 Activities)
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HCC38 (164 Activities)
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BT-474 (2113 Activities)
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BT-549 (31254 Activities)
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SUM149PT (97 Activities)
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HCC1395 (122 Activities)
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HCC1954 (381 Activities)
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HCC70 (557 Activities)
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MDA-MB-436 (532 Activities)
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MDA-MB-468 (9477 Activities)
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SUM-159-PT (149 Activities)
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HBL-100 (746 Activities)
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HCC1143 (70 Activities)
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HCC1937 (423 Activities)
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BT-20 (503 Activities)
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MOLM-13 (2241 Activities)
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PLK4 Tchem Serine/threonine-protein kinase PLK4 (1882 Activities)
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Associated Targets(non-human)
Rattus norvegicus (775804 Activities)
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Mus musculus (284745 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: 435.49 | Molecular Weight (Monoisotopic): 435.1695 | AlogP: 5.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.40 | CX Basic pKa: 6.18 | CX LogP: 4.60 | CX LogD: 4.58 |
| Aromatic Rings: 6 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: -0.50 |
References
| 1. Zhao Y, Zhou B, Bai L, Liu L, Yang CY, Meagher JL, Stuckey JA, McEachern D, Przybranowski S, Wang M, Ran X, Aguilar A, Hu Y, Kampf JW, Li X, Zhao T, Li S, Wen B, Sun D, Wang S.. (2018) Structure-Based Discovery of CF53 as a Potent and Orally Bioavailable Bromodomain and Extra-Terminal (BET) Bromodomain Inhibitor., 61 (14): [PMID:30015487] [10.1021/acs.jmedchem.8b00483] |
| 2. Zhao Y, Bai L, Liu L, McEachern D, Stuckey JA, Meagher JL, Yang CY, Ran X, Zhou B, Hu Y, Li X, Wen B, Zhao T, Li S, Sun D, Wang S.. (2017) Structure-Based Discovery of 4-(6-Methoxy-2-methyl-4-(quinolin-4-yl)-9H-pyrimido[4,5-b]indol-7-yl)-3,5-dimethylisoxazole (CD161) as a Potent and Orally Bioavailable BET Bromodomain Inhibitor., 60 (9): [PMID:28463487] [10.1021/acs.jmedchem.7b00193] |
Source
Source(1):