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ID: ALA4566962
Max Phase: Preclinical
Molecular Formula: C20H13ClN6O2
Molecular Weight: 404.82
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(Cn2cc(CNC3=C(Cl)C(=O)c4cccnc4C3=O)nn2)c1
Standard InChI: InChI=1S/C20H13ClN6O2/c21-16-18(20(29)17-15(19(16)28)5-2-6-23-17)24-9-14-11-27(26-25-14)10-13-4-1-3-12(7-13)8-22/h1-7,11,24H,9-10H2
Standard InChI Key: UEAAADYZDNBGJA-UHFFFAOYSA-N
Associated Targets(Human)
A549 (127892 Activities)
MDA-MB-231 (73002 Activities)
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MCF7 (126967 Activities)
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CDC25C Tchem Dual specificity phosphatase Cdc25C (295 Activities)
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CDC25B Tchem Dual specificity phosphatase Cdc25B (1099 Activities)
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CDC25A Tchem Dual specificity phosphatase Cdc25A (619 Activities)
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KB (17409 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
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Properties
| Molecular Weight: 404.82 | Molecular Weight (Monoisotopic): 404.0789 | AlogP: 2.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 113.56 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.53 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.55 |
References
| 1. Jing L, Wu G, Hao X, Olotu FA, Kang D, Chen CH, Lee KH, Soliman MES, Liu X, Song Y, Zhan P.. (2019) Identification of highly potent and selective Cdc25 protein phosphatases inhibitors from miniaturization click-chemistry-based combinatorial libraries., 183 [PMID:31541869] [10.1016/j.ejmech.2019.111696] |
Source
Source(1):