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ID: ALA4869660
Max Phase: Preclinical
Molecular Formula: C46H47FN8O5
Molecular Weight: 810.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3ccc(N4CCN(C(=O)c5cc(Cc6n[nH]c(=O)c7ccccc67)ccc5F)CC4)nc3)cc(NC(=O)CC(C)C)c2C)c(=O)[nH]1
Standard InChI: InChI=1S/C46H47FN8O5/c1-26(2)18-42(56)51-39-23-32(22-35(29(39)5)43(57)49-25-37-27(3)19-28(4)50-44(37)58)31-11-13-41(48-24-31)54-14-16-55(17-15-54)46(60)36-20-30(10-12-38(36)47)21-40-33-8-6-7-9-34(33)45(59)53-52-40/h6-13,19-20,22-24,26H,14-18,21,25H2,1-5H3,(H,49,57)(H,50,58)(H,51,56)(H,53,59)
Standard InChI Key: IZCXXYQSEKORLW-UHFFFAOYSA-N
Associated Targets(Human)
MDA-MB-231 (73002 Activities)
MDA-MB-468 (9477 Activities)
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MCF7 (126967 Activities)
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MCF-10A (2462 Activities)
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PRAP1 Tchem Proline-rich acidic protein 1 (6 Activities)
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EZH2 Tclin Histone-lysine N-methyltransferase EZH2 (2012 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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 810.93 | Molecular Weight (Monoisotopic): 810.3653 | AlogP: 6.21 | #Rotatable Bonds: 11 |
| Polar Surface Area: 173.25 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 6.91 | CX LogP: 5.23 | CX LogD: 5.21 |
| Aromatic Rings: 6 | Heavy Atoms: 60 | QED Weighted: 0.12 | Np Likeness Score: -1.64 |
References
| 1. Wang C, Qu L, Li S, Yin F, Ji L, Peng W, Luo H, Lu D, Liu X, Chen X, Kong L, Wang X.. (2021) Discovery of First-in-Class Dual PARP and EZH2 Inhibitors for Triple-Negative Breast Cancer with Wild-Type BRCA., 64 (17.0): [PMID:34455779] [10.1021/acs.jmedchem.1c00567] |
Source
Source(1):