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ID: ALA4854774
Max Phase: Preclinical
Molecular Formula: C43H41FN8O5
Molecular Weight: 768.85
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)Nc1cc(-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/C43H41FN8O5/c1-24-17-25(2)47-41(55)35(24)23-46-40(54)33-20-30(21-37(26(33)3)48-27(4)53)29-10-12-39(45-22-29)51-13-15-52(16-14-51)43(57)34-18-28(9-11-36(34)44)19-38-31-7-5-6-8-32(31)42(56)50-49-38/h5-12,17-18,20-22H,13-16,19,23H2,1-4H3,(H,46,54)(H,47,55)(H,48,53)(H,50,56)
Standard InChI Key: VKTSBOIQJNMQAL-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: 768.85 | Molecular Weight (Monoisotopic): 768.3184 | AlogP: 5.18 | #Rotatable Bonds: 9 |
| 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: 3.79 | CX LogD: 3.78 |
| Aromatic Rings: 6 | Heavy Atoms: 57 | QED Weighted: 0.16 | Np Likeness Score: -1.70 |
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):