| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4793251
Max Phase: Preclinical
Molecular Formula: C86H148N24O19
Molecular Weight: 1822.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1C[C@@H](O)CN1C(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)CCCCCNC(=O)[C@H](CCC(N)=O)NC(=O)C(CC(C)(C)C)NC(=O)C(CC(C)(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CNC(=O)C(N[C@@H](CCCNC(=N)N)C(N)=O)CC(=O)N[C@@H]([C@@H](C)CC)C(=O)NC(CC(C)(C)C)C(=O)N1)C(N)=O
Standard InChI: InChI=1S/C86H148N24O19/c1-17-46(5)66(69(89)117)109-74(122)56(37-49-27-29-50(111)30-28-49)103-79(127)62-38-51(112)44-110(62)81(129)48(7)98-73(121)55(36-45(3)4)100-64(114)26-20-19-21-33-94-70(118)54(31-32-63(87)113)102-75(123)58(40-84(8,9)10)105-76(124)59(41-85(11,12)13)104-72(120)53(25-23-35-96-83(92)93)101-78(126)61-43-97-71(119)57(99-52(68(88)116)24-22-34-95-82(90)91)39-65(115)108-67(47(6)18-2)80(128)106-60(77(125)107-61)42-86(14,15)16/h27-30,45-48,51-62,66-67,99,111-112H,17-26,31-44H2,1-16H3,(H2,87,113)(H2,88,116)(H2,89,117)(H,94,118)(H,97,119)(H,98,121)(H,100,114)(H,101,126)(H,102,123)(H,103,127)(H,104,120)(H,105,124)(H,106,128)(H,107,125)(H,108,115)(H,109,122)(H4,90,91,95)(H4,92,93,96)/t46-,47-,48-,51+,52-,53-,54-,55-,56-,57?,58?,59?,60?,61-,62-,66-,67-/m0/s1
Standard InChI Key: VXDZQFPKAJNTMI-LMMXCDMWSA-N
Associated Targets(Human)
MCF7 126967 Activities
A2780 11979 Activities
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MDA-MB-231 73002 Activities
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HUVEC 11049 Activities
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VHL/Estrogen receptor 42 Activities
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VHL/Progesterone receptor 1 Activities
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VHL/Vitamin D3 receptor 1 Activities
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Associated Targets(non-human)
4T1 1737 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 1822.28 | Molecular Weight (Monoisotopic): 1821.1353 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
References
| 1. Dai,Y.; Yue,N.; Gong,J.; Liu,C.; Li,Q.; Zhou,J.; Huang,W.; Qian,H.. (2020) Development of cell-permeable peptide-based PROTACs targeting estrogen receptor α., 187 [PMID:31865016] [10.1016/j.ejmech.2019.111967] |
Source
Source(1):