| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4632870
Max Phase: Preclinical
Molecular Formula: C35H34N6O3
Molecular Weight: 586.70
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@@H](C)C(=O)NC1C(=O)N(Cc2c(C#N)n(-c3ccccc3C#N)c3ccccc23)c2ccccc2CC12CCOCC2
Standard InChI: InChI=1S/C35H34N6O3/c1-23(38-2)33(42)39-32-34(43)40(28-12-6-3-9-24(28)19-35(32)15-17-44-18-16-35)22-27-26-11-5-8-14-30(26)41(31(27)21-37)29-13-7-4-10-25(29)20-36/h3-14,23,32,38H,15-19,22H2,1-2H3,(H,39,42)/t23-,32?/m0/s1
Standard InChI Key: RHHHIZVXCBEMRY-SZGIACGNSA-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: 586.70 | Molecular Weight (Monoisotopic): 586.2692 | AlogP: 4.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.18 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.01 | CX Basic pKa: 8.60 | CX LogP: 4.00 | CX LogD: 2.78 |
| Aromatic Rings: 4 | Heavy Atoms: 44 | QED Weighted: 0.35 | Np Likeness Score: -0.42 |
References
| 1. Blaquiere N, Villemure E, Staben ST.. (2020) Medicinal Chemistry of Inhibiting RING-Type E3 Ubiquitin Ligases., 63 (15): [PMID:32142281] [10.1021/acs.jmedchem.9b01451] |
Source
Source(1):