| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271528
Max Phase: Preclinical
Molecular Formula: C48H50ClFN10O6
Molecular Weight: 917.44
Associated Items:
Representations
Canonical SMILES: C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c23)CC1
Standard InChI: InChI=1S/C48H50ClFN10O6/c1-2-39(63)58-22-24-59(25-23-58)44-42-36(28-34(49)40(43(42)50)33-27-30(61)26-29-8-3-4-9-31(29)33)53-48(55-44)52-15-7-17-57-20-18-56(19-21-57)16-6-14-51-35-11-5-10-32-41(35)47(66)60(46(32)65)37-12-13-38(62)54-45(37)64/h2-5,8-11,26-28,37,51,61H,1,6-7,12-25H2,(H,52,53,55)(H,54,62,64)
Standard InChI Key: PAWFGJHMDYTJBE-UHFFFAOYSA-N
Associated Targets(Human)
NCI-H358 882 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 917.44 | Molecular Weight (Monoisotopic): 916.3587 | AlogP: 5.11 | #Rotatable Bonds: 14 |
| Polar Surface Area: 183.65 | Molecular Species: NEUTRAL | HBA: 13 | HBD: 4 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 9.46 | CX Basic pKa: 7.97 | CX LogP: 4.98 | CX LogD: 4.45 |
| Aromatic Rings: 5 | Heavy Atoms: 66 | QED Weighted: 0.07 | Np Likeness Score: -0.66 |
References
| 1. Li D, Yu D, Li Y, Yang R.. (2022) A bibliometric analysis of PROTAC from 2001 to 2021., 244 [PMID:36274273] [10.1016/j.ejmech.2022.114838] |
Source
Source(1):