| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4872462
Max Phase: Preclinical
Molecular Formula: C29H22F4N4O4
Molecular Weight: 566.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)cc2)c2c(C(=O)O)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C29H22F4N4O4/c1-2-36-26-22(24(28(40)41)35-37(26)20-9-4-3-5-10-20)21(16-11-13-19(30)14-12-16)23(27(36)39)34-25(38)17-7-6-8-18(15-17)29(31,32)33/h3-15,21,23H,2H2,1H3,(H,34,38)(H,40,41)/t21-,23-/m0/s1
Standard InChI Key: XJTXBNNVUYZEAM-GMAHTHKFSA-N
Associated Targets(Human)
DCN1-like protein 1/NEDD8-conjugating enzyme Ubc12 236 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: 566.51 | Molecular Weight (Monoisotopic): 566.1577 | AlogP: 5.03 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.53 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.11 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 1.71 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: -1.20 |
References
| 1. Kim HS, Hammill JT, Scott DC, Chen Y, Rice AL, Pistel W, Singh B, Schulman BA, Guy RK.. (2021) Improvement of Oral Bioavailability of Pyrazolo-Pyridone Inhibitors of the Interaction of DCN1/2 and UBE2M., 64 (9.0): [PMID:33945681] [10.1021/acs.jmedchem.1c00035] |
Source
Source(1):