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ID: ALA4466270
Max Phase: Preclinical
Molecular Formula: C26H28ClN3O2S
Molecular Weight: 482.05
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1noc(C)c1Cn1c(=O)nc(-c2ccc(Cl)cc2)c2c3c(sc21)CC(C(C)(C)C)CC3
Standard InChI: InChI=1S/C26H28ClN3O2S/c1-14-20(15(2)32-29-14)13-30-24-22(19-11-8-17(26(3,4)5)12-21(19)33-24)23(28-25(30)31)16-6-9-18(27)10-7-16/h6-7,9-10,17H,8,11-13H2,1-5H3
Standard InChI Key: UZQQXARWMHAVIV-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
A549 (127892 Activities)
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HT-29 (80576 Activities)
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HepG2 (196354 Activities)
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A-375 (9258 Activities)
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MCF7 (126967 Activities)
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Associated Targets(non-human)
NRK-49F (283 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 |
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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: 482.05 | Molecular Weight (Monoisotopic): 481.1591 | AlogP: 6.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.49 | CX LogP: 6.65 | CX LogD: 6.65 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.70 |
References
| 1. Ma J, Chen H, Yang J, Yu Z, Huang P, Yang H, Zheng B, Liu R, Li Q, Hu G, Chen Z.. (2019) Binding pocket-based design, synthesis and biological evaluation of novel selective BRD4-BD1 inhibitors., 27 (9): [PMID:30926312] [10.1016/j.bmc.2019.03.037] |
Source
Source(1):