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ID: ALA4451357
Max Phase: Preclinical
Molecular Formula: C31H39N7O2
Molecular Weight: 541.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2nc(C(=O)N3C[C@@H](C)N[C@@H](C)C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
Standard InChI: InChI=1S/C31H39N7O2/c1-19-10-13-25(14-11-19)38-29(33-28(34-38)31(40)36-17-20(2)32-21(3)18-36)23-12-15-26-27(16-23)37(24-8-6-7-9-24)22(4)30(39)35(26)5/h10-16,20-22,24,32H,6-9,17-18H2,1-5H3/t20-,21+,22-/m1/s1
Standard InChI Key: RCVYHIHRLZXFNV-BHIFYINESA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
MM1.S (1111 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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BRDT Tchem Bromodomain testis-specific protein (576 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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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 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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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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PBRM1 Tchem Protein polybromo-1 (712 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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BRWD1 Tbio Bromodomain and WD repeat-containing protein 1 (55 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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BAZ2A Tchem Bromodomain adjacent to zinc finger domain protein 2A (266 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)
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TRIM33 Tchem E3 ubiquitin-protein ligase TRIM33 (162 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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BRD1 Tchem Bromodomain-containing protein 1 (256 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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BRD7 Tchem Bromodomain-containing protein 7 (146 Activities)
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BRD9 Tchem Bromodomain-containing protein 9 (684 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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SRC Tclin Tyrosine-protein kinase SRC (10310 Activities)
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ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)
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IGF1R Tclin Insulin-like growth factor I receptor (8605 Activities)
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MV4-11 (7307 Activities)
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KG-1 (867 Activities)
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RKO (1376 Activities)
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Hep 3B2 (2332 Activities)
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NCI-H1299 (3248 Activities)
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NCI-H522 (44358 Activities)
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MDA-MB-468 (9477 Activities)
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HT-29 (80576 Activities)
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AGS (1999 Activities)
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BT-549 (31254 Activities)
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SK-OV-3 (52876 Activities)
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MDA-MB-436 (532 Activities)
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HuTu80 (255 Activities)
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SW-620 (52400 Activities)
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A549 (127892 Activities)
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KCNH2 Tclin HERG (29587 Activities)
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CREBBP Tchem CREB-binding protein (1602 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
| 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: 541.70 | Molecular Weight (Monoisotopic): 541.3165 | AlogP: 4.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 86.60 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.00 | CX LogP: 4.95 | CX LogD: 4.26 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.53 | Np Likeness Score: -1.06 |
References
| 1. Hu J, Tian CQ, Damaneh MS, Li Y, Cao D, Lv K, Yu T, Meng T, Chen D, Wang X, Chen L, Li J, Song SS, Huan XJ, Qin L, Shen J, Wang YQ, Miao ZH, Xiong B.. (2019) Structure-Based Discovery and Development of a Series of Potent and Selective Bromodomain and Extra-Terminal Protein Inhibitors., 62 (18): [PMID:31490070] [10.1021/acs.jmedchem.9b01094] |
Source
Source(1):