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ID: ALA5181559
Max Phase: Preclinical
Molecular Formula: C37H38Cl2F2N4O4
Molecular Weight: 711.64
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2ccncc2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
Standard InChI: InChI=1S/C37H38Cl2F2N4O4/c1-36(2,3)18-30-37(25-10-9-23(38)17-27(25)40,20-43-19-21-12-14-42-15-13-21)31(24-6-5-7-26(39)32(24)41)33(45-30)34(46)44-28-11-8-22(35(47)48)16-29(28)49-4/h5-17,30-31,33,43,45H,18-20H2,1-4H3,(H,44,46)(H,47,48)/t30-,31-,33+,37-/m0/s1
Standard InChI Key: UBACXUKBTJKWLY-GXFZAZKKSA-N
Associated Targets(Human)
RKO (1376 Activities)
HCT-116 (91556 Activities)
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MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)
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MCF7 (126967 Activities)
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NCI-H460 (60772 Activities)
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U2OS (164939 Activities)
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HeLa (62764 Activities)
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SW480 (6023 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 Activities)
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CDKN1A Tchem CDK-interacting protein 1 (92 Activities)
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HEK293 (82097 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 711.64 | Molecular Weight (Monoisotopic): 710.2238 | AlogP: 7.60 | #Rotatable Bonds: 11 |
| Polar Surface Area: 112.58 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 9.15 | CX LogP: 4.70 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 49 | QED Weighted: 0.13 | Np Likeness Score: -0.74 |
References
| 1. Zhang S, Yan Z, Li Y, Gong Y, Lyu X, Lou J, Zhang D, Meng X, Zhao Y.. (2022) Structure-Based Discovery of MDM2/4 Dual Inhibitors that Exert Antitumor Activities against MDM4-Overexpressing Cancer Cells., 65 (8.0): [PMID:35420431] [10.1021/acs.jmedchem.2c00095] |
Source
Source(1):