| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA396856
Max Phase: Preclinical
Molecular Formula: C32H33Cl2F3N4O3
Molecular Weight: 649.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCN1CCC(C(=O)N(C)Cc2cc(Cl)cc(-c3cc(-c4cc(C(F)(F)F)ccc4Cl)c(C#N)c(=O)[nH]3)c2O)CC1
Standard InChI: InChI=1S/C32H33Cl2F3N4O3/c1-3-4-5-10-41-11-8-19(9-12-41)31(44)40(2)18-20-13-22(33)15-25(29(20)42)28-16-23(26(17-38)30(43)39-28)24-14-21(32(35,36)37)6-7-27(24)34/h6-7,13-16,19,42H,3-5,8-12,18H2,1-2H3,(H,39,43)
Standard InChI Key: VXJHBGJLIFZTRS-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: 649.54 | Molecular Weight (Monoisotopic): 648.1882 | AlogP: 7.47 | #Rotatable Bonds: 9 |
| 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: 9.54 | CX LogP: 4.27 | CX LogD: 4.32 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.23 | Np Likeness Score: -1.38 |
References
| 1. Wendt MD, Sun C, Kunzer A, Sauer D, Sarris K, Hoff E, Yu L, Nettesheim DG, Chen J, Jin S, Comess KM, Fan Y, Anderson SN, Isaac B, Olejniczak ET, Hajduk PJ, Rosenberg SH, Elmore SW.. (2007) Discovery of a novel small molecule binding site of human survivin., 17 (11): [PMID:17391963] [10.1016/j.bmcl.2007.03.042] |
Source
Source(1):