| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4545874
Max Phase: Preclinical
Molecular Formula: C27H34FN5O7S
Molecular Weight: 591.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@@H](C)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)F)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(N)=O
Standard InChI: InChI=1S/C27H34FN5O7S/c1-17(30-2)25(35)32-22(16-19-10-12-20(13-11-19)40-41(28,38)39)27(37)33-14-6-9-23(33)26(36)31-21(24(29)34)15-18-7-4-3-5-8-18/h3-5,7-8,10-13,17,21-23,30H,6,9,14-16H2,1-2H3,(H2,29,34)(H,31,36)(H,32,35)/t17-,21-,22-,23-/m0/s1
Standard InChI Key: VBTADKPQDAPMTO-ZMVGRULKSA-N
Associated Targets(Human)
Inhibitor of apoptosis protein 3 3673 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: 591.66 | Molecular Weight (Monoisotopic): 591.2163 | AlogP: 0.12 | #Rotatable Bonds: 13 |
| Polar Surface Area: 177.00 | Molecular Species: BASE | HBA: 8 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 8.60 | CX LogP: 0.72 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.24 | Np Likeness Score: -0.34 |
References
| 1. Gambini L, Baggio C, Udompholkul P, Jossart J, Salem AF, Perry JJP, Pellecchia M.. (2019) Covalent Inhibitors of Protein-Protein Interactions Targeting Lysine, Tyrosine, or Histidine Residues., 62 (11): [PMID:31095386] [10.1021/acs.jmedchem.9b00561] |
Source
Source(1):