| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4453498
Max Phase: Preclinical
Molecular Formula: C31H40N4O7
Molecular Weight: 580.68
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CC12CC3CC(CC(C3)C1)C2)NCCOCCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O
Standard InChI: InChI=1S/C31H40N4O7/c36-25-5-4-24(28(38)34-25)35-29(39)22-2-1-3-23(27(22)30(35)40)32-6-8-41-10-11-42-9-7-33-26(37)18-31-15-19-12-20(16-31)14-21(13-19)17-31/h1-3,19-21,24,32H,4-18H2,(H,33,37)(H,34,36,38)
Standard InChI Key: QZXMKWYGEOTKBX-UHFFFAOYSA-N
Associated Targets(Human)
Cereblon/Ikaros 139 Activities
MM1.S 1111 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 580.68 | Molecular Weight (Monoisotopic): 580.2897 | AlogP: 2.26 | #Rotatable Bonds: 13 |
| Polar Surface Area: 143.14 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.59 | CX Basic pKa: 1.30 | CX LogP: 1.60 | CX LogD: 1.60 |
| Aromatic Rings: 1 | Heavy Atoms: 42 | QED Weighted: 0.24 | Np Likeness Score: -0.68 |
References
| 1. Steinebach C, Sosič I, Lindner S, Bricelj A, Kohl F, Ng YLD, Monschke M, Wagner KG, Krönke J, Gütschow M.. (2019) A MedChem toolbox for cereblon-directed PROTACs., 10 (6): [PMID:31304001] [10.1039/C9MD00185A] |
Source
Source(1):