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ID: ALA583413
Max Phase: Preclinical
Molecular Formula: C26H20Br2N4O
Molecular Weight: 564.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2c(c1)C1=C(C(c3ccc(Br)cc3)O2)C(c2ccc(Br)cc2)n2ncnc2N1C
Standard InChI: InChI=1S/C26H20Br2N4O/c1-15-3-12-21-20(13-15)24-22(25(33-21)17-6-10-19(28)11-7-17)23(16-4-8-18(27)9-5-16)32-26(31(24)2)29-14-30-32/h3-14,23,25H,1-2H3
Standard InChI Key: YVBPVLXAHZCKBM-UHFFFAOYSA-N
Associated Targets(Human)
TP53 Tchem Tumour suppressor p53/oncoprotein Mdm2 (2075 Activities)
TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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HCT-116 (91556 Activities)
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SJSA-1 (970 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: 564.28 | Molecular Weight (Monoisotopic): 562.0004 | AlogP: 6.70 | #Rotatable Bonds: 2 |
| Polar Surface Area: 43.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 1.97 | CX LogP: 7.02 | CX LogD: 7.02 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.27 | Np Likeness Score: -0.72 |
References
| 1. Allen JG, Bourbeau MP, Wohlhieter GE, Bartberger MD, Michelsen K, Hungate R, Gadwood RC, Gaston RD, Evans B, Mann LW, Matison ME, Schneider S, Huang X, Yu D, Andrews PS, Reichelt A, Long AM, Yakowec P, Yang EY, Lee TA, Oliner JD.. (2009) Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction., 52 (22): [PMID:19856920] [10.1021/jm900681h] |
| 2. Allen JG, Bourbeau MP, Wohlhieter GE, Bartberger MD, Michelsen K, Hungate R, Gadwood RC, Gaston RD, Evans B, Mann LW, Matison ME, Schneider S, Huang X, Yu D, Andrews PS, Reichelt A, Long AM, Yakowec P, Yang EY, Lee TA, Oliner JD.. (2009) Discovery and optimization of chromenotriazolopyrimidines as potent inhibitors of the mouse double minute 2-tumor protein 53 protein-protein interaction., 52 (22): [PMID:19856920] [10.1021/jm900681h] |
Source
Source(1):