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ID: ALA4456933
Max Phase: Preclinical
Molecular Formula: C24H24ClN3OS2
Molecular Weight: 470.06
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C1CCc2c(sc3c2c(-c2ccccc2)nc(=O)n3Cc2cnc(Cl)s2)C1
Standard InChI: InChI=1S/C24H24ClN3OS2/c1-24(2,3)15-9-10-17-18(11-15)31-21-19(17)20(14-7-5-4-6-8-14)27-23(29)28(21)13-16-12-26-22(25)30-16/h4-8,12,15H,9-11,13H2,1-3H3
Standard InChI Key: WXGUDWZDLPPAEY-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: 470.06 | Molecular Weight (Monoisotopic): 469.1049 | AlogP: 6.43 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.78 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.40 | CX LogP: 7.06 | CX LogD: 7.06 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.35 |
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):