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ID: ALA4870760
Max Phase: Preclinical
Molecular Formula: C34H38N2O7S
Molecular Weight: 618.75
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cccc(N(C)S(=O)(=O)C2CC3OC2C(c2ccc(NC(=O)CCCCCCC(=O)O)cc2)=C3c2ccc(O)cc2)c1
Standard InChI: InChI=1S/C34H38N2O7S/c1-22-8-7-9-26(20-22)36(2)44(41,42)29-21-28-32(23-14-18-27(37)19-15-23)33(34(29)43-28)24-12-16-25(17-13-24)35-30(38)10-5-3-4-6-11-31(39)40/h7-9,12-20,28-29,34,37H,3-6,10-11,21H2,1-2H3,(H,35,38)(H,39,40)
Standard InChI Key: KTAQMOJYRBWDFK-UHFFFAOYSA-N
Associated Targets(Human)
ESR1 Tclin Estrogen receptor alpha (17718 Activities)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
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MCF7 (126967 Activities)
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DU-145 (51482 Activities)
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Associated Targets(non-human)
Vero (26788 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: 618.75 | Molecular Weight (Monoisotopic): 618.2400 | AlogP: 5.98 | #Rotatable Bonds: 13 |
| Polar Surface Area: 133.24 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.45 | CX Basic pKa: | CX LogP: 5.33 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.20 | Np Likeness Score: -0.34 |
References
| 1. Zhao C, Tang C, Li C, Ning W, Hu Z, Xin L, Zhou HB, Huang J.. (2021) Novel hybrid conjugates with dual estrogen receptor α degradation and histone deacetylase inhibitory activities for breast cancer therapy., 40 [PMID:33965842] [10.1016/j.bmc.2021.116185] |
Source
Source(1):