| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878051
Max Phase: Preclinical
Molecular Formula: C29H23F4N5O4
Molecular Weight: 581.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN1C(=O)[C@@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2ccc(F)c([N+](=O)[O-])c2)c2c(C)nn(-c3ccccc3)c21
Standard InChI: InChI=1S/C29H23F4N5O4/c1-3-36-27-23(16(2)35-37(27)20-10-5-4-6-11-20)24(17-12-13-21(30)22(15-17)38(41)42)25(28(36)40)34-26(39)18-8-7-9-19(14-18)29(31,32)33/h4-15,24-25H,3H2,1-2H3,(H,34,39)/t24-,25-/m0/s1
Standard InChI Key: SKBKTYNPLRXDAA-DQEYMECFSA-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: 581.53 | Molecular Weight (Monoisotopic): 581.1686 | AlogP: 5.54 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 2.06 | CX LogP: 5.20 | CX LogD: 5.20 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.18 | Np Likeness Score: -1.49 |
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):