| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4787201
Max Phase: Preclinical
Molecular Formula: C22H19N3O5
Molecular Weight: 405.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3cc(CNC(=O)C(=O)c4ccccc4)ccc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C22H19N3O5/c26-18-9-8-17(20(28)24-18)25-12-15-10-13(6-7-16(15)22(25)30)11-23-21(29)19(27)14-4-2-1-3-5-14/h1-7,10,17H,8-9,11-12H2,(H,23,29)(H,24,26,28)
Standard InChI Key: KOPIYCJOIBQNAV-UHFFFAOYSA-N
Associated Targets(Human)
KG-1 867 Activities
THLE-2 239 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: 405.41 | Molecular Weight (Monoisotopic): 405.1325 | AlogP: 0.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 112.65 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.48 | CX Basic pKa: | CX LogP: 0.78 | CX LogD: 0.78 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.44 | Np Likeness Score: -0.30 |
References
| 1. Hansen JD,Correa M,Alexander M,Nagy M,Huang D,Sapienza J,Lu G,LeBrun LA,Cathers BE,Zhang W,Tang Y,Ammirante M,Narla RK,Piccotti JR,Pourdehnad M,Lopez-Girona A. (2021) CC-90009: A Cereblon E3 Ligase Modulating Drug That Promotes Selective Degradation of GSPT1 for the Treatment of Acute Myeloid Leukemia., 64 (4.0): [PMID:33591756] [10.1021/acs.jmedchem.0c01489] |
Source
Source(1):