| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4793552
Max Phase: Preclinical
Molecular Formula: C30H29ClF3IN4O3
Molecular Weight: 712.94
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4I)c(C#N)c(=O)[nH]3)c2O)CC1
Standard InChI: InChI=1S/C30H29ClF3IN4O3/c1-3-8-39-9-6-17(7-10-39)29(42)38(2)16-18-11-20(31)13-23(27(18)40)26-14-21(24(15-36)28(41)37-26)22-12-19(30(32,33)34)4-5-25(22)35/h4-5,11-14,17,40H,3,6-10,16H2,1-2H3,(H,37,41)
Standard InChI Key: VQSMHJINRMYMJX-UHFFFAOYSA-N
Associated Targets(Human)
Baculoviral IAP repeat-containing protein 5 144 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: 712.94 | Molecular Weight (Monoisotopic): 712.0925 | AlogP: 6.64 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.43 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.80 | CX Basic pKa: 9.37 | CX LogP: 3.72 | CX LogD: 3.76 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -1.49 |
References
| 1. Fuchigami T,Mizoguchi T,Ishikawa N,Haratake M,Yoshida S,Magata Y,Nakayama M. (2016) Synthesis and evaluation of a radioiodinated 4,6-diaryl-3-cyano-2-pyridinone derivative as a survivin targeting SPECT probe for tumor imaging., 26 (3): [PMID:26733475] [10.1016/j.bmcl.2015.12.046] |
Source
Source(1):