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ID: ALA4856941
Max Phase: Preclinical
Molecular Formula: C46H47FN8O5
Molecular Weight: 810.93
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC(=O)N(CC)c1cc(-c2ccc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)nc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
Standard InChI: InChI=1S/C46H47FN8O5/c1-6-42(56)55(7-2)40-24-32(23-35(29(40)5)43(57)49-26-37-27(3)20-28(4)50-44(37)58)31-13-15-41(48-25-31)53-16-18-54(19-17-53)46(60)36-21-30(12-14-38(36)47)22-39-33-10-8-9-11-34(33)45(59)52-51-39/h8-15,20-21,23-25H,6-7,16-19,22,26H2,1-5H3,(H,49,57)(H,50,58)(H,52,59)
Standard InChI Key: RERIIBOQUJUPDM-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: 5.98 | #Rotatable Bonds: 11 |
| Polar Surface Area: 164.46 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.95 | CX Basic pKa: 6.91 | CX LogP: 4.71 | CX LogD: 4.70 |
| Aromatic Rings: 6 | Heavy Atoms: 60 | QED Weighted: 0.14 | Np Likeness Score: -1.69 |
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):