| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4476565
Max Phase: Preclinical
Molecular Formula: C57H74ClN9O10S2
Molecular Weight: 1144.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(C(=O)COCCOCC(=O)N[C@H](C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](C)c2ccc(-c3scnc3C)cc2)C(C)(C)C)CC1
Standard InChI: InChI=1S/C57H74ClN9O10S2/c1-33(2)77-47-27-42(35(5)25-45(47)63-56-59-28-43(58)53(65-56)62-44-13-11-12-14-48(44)79(73,74)34(3)4)39-19-21-66(22-20-39)50(70)31-76-24-23-75-30-49(69)64-52(57(8,9)10)55(72)67-29-41(68)26-46(67)54(71)61-36(6)38-15-17-40(18-16-38)51-37(7)60-32-78-51/h11-18,25,27-28,32-34,36,39,41,46,52,68H,19-24,26,29-31H2,1-10H3,(H,61,71)(H,64,69)(H2,59,62,63,65)/t36-,41+,46-,52+/m0/s1
Standard InChI Key: WIVMQRFHGMKBNK-FFXVWJLRSA-N
Associated Targets(Human)
VHL/ALK 13 Activities
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: 1144.86 | Molecular Weight (Monoisotopic): 1143.4689 | 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. Kargbo RB.. (2019) PROTACs and Targeted Protein Degradation for Treating ALK-Mediated Cancers., 10 (8): [PMID:31413792] [10.1021/acsmedchemlett.9b00296] |
Source
Source(1):