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ID: ALA5267793
Max Phase: Preclinical
Molecular Formula: C24H22ClN7O
Molecular Weight: 459.94
Associated Items:
Representations
Canonical SMILES: Cc1n[nH]c2ccc(-c3nc4cnc(N5CCOCC5)cn4c3Nc3ccc(Cl)cc3)cc12
Standard InChI: InChI=1S/C24H22ClN7O/c1-15-19-12-16(2-7-20(19)30-29-15)23-24(27-18-5-3-17(25)4-6-18)32-14-22(26-13-21(32)28-23)31-8-10-33-11-9-31/h2-7,12-14,27H,8-11H2,1H3,(H,29,30)
Standard InChI Key: ZXFYPHAGGULEIK-UHFFFAOYSA-N
Associated Targets(Human)
BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)
MV4-11 (7307 Activities)
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CWR22R (2180 Activities)
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BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)
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BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)
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CREBBP Tchem CREB-binding protein (1602 Activities)
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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)
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CECR2 Tchem Cat eye syndrome critical region protein 2 (340 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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KAT2B Tchem Histone acetyltransferase PCAF (884 Activities)
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SMARCA2 Tchem Probable global transcription activator SNF2L2 (466 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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
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Properties
| Molecular Weight: 459.94 | Molecular Weight (Monoisotopic): 459.1574 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.37 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 4.32 | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.40 | Np Likeness Score: -2.07 |
References
| 1. Dong R, Zhang C, Wang C, Zhou X, Li W, Zhang JY, Wang M, Xu Y, Sun LP.. (2021) Design, synthesis and anticancer evaluation of 3-methyl-1H-indazole derivatives as novel selective bromodomain-containing protein 4 inhibitors., 55 [PMID:34999525] [10.1016/j.bmc.2021.116592] |
Source
Source(1):