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ID: ALA1198405
Max Phase: Preclinical
Molecular Formula: C23H21Cl2N3O
Molecular Weight: 426.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1Cn1c(=N)n(CC(O)c2ccc(Cl)c(Cl)c2)c2ccccc21
Standard InChI: InChI=1S/C23H21Cl2N3O/c1-15-6-2-3-7-17(15)13-27-20-8-4-5-9-21(20)28(23(27)26)14-22(29)16-10-11-18(24)19(25)12-16/h2-12,22,26,29H,13-14H2,1H3
Standard InChI Key: BEKCHDAUQRKKOP-UHFFFAOYSA-N
Associated Targets(Human)
CBX7 Tchem Chromobox protein homolog 7 (354 Activities)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
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CBX8 Tchem Chromobox protein homolog 8 (73 Activities)
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CBX6 Tchem Chromobox protein homolog 6 (20 Activities)
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CBX4 Tchem E3 SUMO-protein ligase CBX4 (69 Activities)
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CBX2 Tchem Chromobox protein homolog 2 (12 Activities)
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CBX5 Tbio Chromobox protein homolog 5 (49 Activities)
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CBX3 Tbio Chromobox protein homolog 3 (2 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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Associated Targets(non-human)
Cbx7 Chromobox protein homolog 7 (5 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: 426.35 | Molecular Weight (Monoisotopic): 425.1062 | AlogP: 5.32 | #Rotatable Bonds: 5 |
| Polar Surface Area: 53.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.97 | CX Basic pKa: 8.47 | CX LogP: 5.74 | CX LogD: 4.65 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.45 | Np Likeness Score: -1.06 |
References
| 1. Ren C, Smith SG, Yap K, Li S, Li J, Mezei M, Rodriguez Y, Vincek A, Aguilo F, Walsh MJ, Zhou MM.. (2016) Structure-Guided Discovery of Selective Antagonists for the Chromodomain of Polycomb Repressive Protein CBX7., 7 (6): [PMID:27326334] [10.1021/acsmedchemlett.6b00042] |
Source
Source(1):