| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2424941
Max Phase: Preclinical
Molecular Formula: C25H16ClIN2O3
Molecular Weight: 554.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1c(-c2cccc(OCc3ccccc3)c2)cc(-c2cc(Cl)cc(I)c2O)[nH]c1=O
Standard InChI: InChI=1S/C25H16ClIN2O3/c26-17-10-20(24(30)22(27)11-17)23-12-19(21(13-28)25(31)29-23)16-7-4-8-18(9-16)32-14-15-5-2-1-3-6-15/h1-12,30H,14H2,(H,29,31)
Standard InChI Key: PWTNGYLSGVBLJM-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: Small molecule | 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: 554.77 | Molecular Weight (Monoisotopic): 553.9894 | AlogP: 6.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 86.11 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 6.47 | CX Basic pKa: | CX LogP: 5.44 | CX LogD: 4.30 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.29 | Np Likeness Score: -0.91 |
References
| 1. Chettiar SN, Cooley JV, Park IH, Bhasin D, Chakravarti A, Li PK, Li C, Jacob NK.. (2013) Design, synthesis and biological studies of survivin dimerization modulators that prolong mitotic cycle., 23 (19): [PMID:23968825] [10.1016/j.bmcl.2013.07.034] |
Source
Source(1):