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GSK778
ID: ALA4639128
Max Phase: Preclinical
Molecular Formula: C30H33N5O3
Molecular Weight: 511.63
Molecule Type: Unknown
Associated Items:
ID: ALA4639128
Max Phase: Preclinical
Molecular Formula: C30H33N5O3
Molecular Weight: 511.63
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCc1nc2cnc3cc(-c4c(C)noc4C)c(OC[C@H]4CCNC4)cc3c2n1[C@H](C)c1ccccc1
Standard InChI: InChI=1S/C30H33N5O3/c1-18-29(20(3)38-34-18)24-12-25-23(13-27(24)37-16-21-10-11-31-14-21)30-26(15-32-25)33-28(17-36-4)35(30)19(2)22-8-6-5-7-9-22/h5-9,12-13,15,19,21,31H,10-11,14,16-17H2,1-4H3/t19-,21+/m1/s1
Standard InChI Key: ZORLJXWXFABTPZ-CTNGQTDRSA-N
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Natural Product: No | Oral: No | Chemical Probe: Yes | Parenteral: No |
Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 511.63 | Molecular Weight (Monoisotopic): 511.2583 | AlogP: 5.60 | #Rotatable Bonds: 8 |
Polar Surface Area: 87.23 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 10.99 | CX LogP: 3.62 | CX LogD: 0.54 |
Aromatic Rings: 5 | Heavy Atoms: 38 | QED Weighted: 0.29 | Np Likeness Score: -0.92 |
1. Wellaway CR, Bamborough P, Bernard SG, Chung CW, Craggs PD, Cutler L, Demont EH, Evans JP, Gordon L, Karamshi B, Lewis AJ, Lindon MJ, Mitchell DJ, Rioja I, Soden PE, Taylor S, Watson RJ, Willis R, Woolven JM, Wyspiańska BS, Kerr WJ, Prinjha RK.. (2020) Structure-Based Design of a Bromodomain and Extraterminal Domain (BET) Inhibitor Selective for the N-Terminal Bromodomains That Retains an Anti-inflammatory and Antiproliferative Phenotype., 63 (17): [PMID:32787145] [10.1021/acs.jmedchem.0c00566] |
2. SGC Frankfurt. (2021) Data for DCP probe GSK778, [10.6019/CHEMBL4630907] |
3. Cui H, Carlson AS, Schleiff MA, Divakaran A, Johnson JA, Buchholz CR, Zahid H, Vail NR, Shi K, Aihara H, Harki DA, Miller GP, Topczewski JJ, Pomerantz WCK.. (2021) 4-Methyl-1,2,3-Triazoles as N-Acetyl-Lysine Mimics Afford Potent BET Bromodomain Inhibitors with Improved Selectivity., 64 (14.0): [PMID:34236185] [10.1021/acs.jmedchem.1c00933] |
4. Kong B, Zhu Z, Li H, Hong Q, Wang C, Ma Y, Zheng W, Jiang F, Zhang Z, Ran T, Bian Y, Yang N, Lu T, Zhu J, Tang W, Chen Y.. (2022) Discovery of 1-(5-(1H-benzo[d]imidazole-2-yl)-2,4-dimethyl-1H-pyrrol-3-yl)ethan-1-one derivatives as novel and potent bromodomain and extra-terminal (BET) inhibitors with anticancer efficacy., 227 [PMID:34731760] [10.1016/j.ejmech.2021.113953] |
5. Tang P, Zhang J, Liu J, Chiang CM, Ouyang L.. (2021) Targeting Bromodomain and Extraterminal Proteins for Drug Discovery: From Current Progress to Technological Development., 64 (5.0): [PMID:33616410] [10.1021/acs.jmedchem.0c01487] |
6. EUbOPEN. (2023) EUbOPEN Chemogenomics Library - IncuCyte, [10.6019/CHEMBL5303304] |
7. EUbOPEN. (2023) Tm Shift (DSF) assay results for EUbOPEN Chemogenomics Library, [10.6019/CHEMBL5308504] |
Source(3):