| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4873552
Max Phase: Preclinical
Molecular Formula: C31H27F4N5O4S
Molecular Weight: 641.65
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=CS(=O)(=O)NCc1nn(-c2ccccc2)c2c1[C@H](c1ccc(F)cc1)[C@H](NC(=O)c1cccc(C(F)(F)F)c1)C(=O)N2CC
Standard InChI: InChI=1S/C31H27F4N5O4S/c1-3-39-29-26(24(18-36-45(43,44)4-2)38-40(29)23-11-6-5-7-12-23)25(19-13-15-22(32)16-14-19)27(30(39)42)37-28(41)20-9-8-10-21(17-20)31(33,34)35/h4-17,25,27,36H,2-3,18H2,1H3,(H,37,41)/t25-,27-/m0/s1
Standard InChI Key: DQSUSFONBIFDRY-BDYUSTAISA-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: 641.65 | Molecular Weight (Monoisotopic): 641.1720 | AlogP: 4.89 | #Rotatable Bonds: 9 |
| Polar Surface Area: 113.40 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.01 | CX Basic pKa: 0.62 | CX LogP: 4.38 | CX LogD: 4.38 |
| Aromatic Rings: 4 | Heavy Atoms: 45 | QED Weighted: 0.25 | Np Likeness Score: -1.23 |
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):