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ID: ALA4748085
Max Phase: Preclinical
Molecular Formula: C22H19F2N3O4
Molecular Weight: 427.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1CCC(N2Cc3cc(CNC(=O)C(F)(F)c4ccccc4)ccc3C2=O)C(=O)N1
Standard InChI: InChI=1S/C22H19F2N3O4/c23-22(24,15-4-2-1-3-5-15)21(31)25-11-13-6-7-16-14(10-13)12-27(20(16)30)17-8-9-18(28)26-19(17)29/h1-7,10,17H,8-9,11-12H2,(H,25,31)(H,26,28,29)
Standard InChI Key: XGBDIBOYKIRRPQ-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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 427.41 | Molecular Weight (Monoisotopic): 427.1344 | AlogP: 1.86 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.58 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: 1.66 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.71 | Np Likeness Score: -0.35 |
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):