| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4550239
Max Phase: Preclinical
Molecular Formula: C37H41F3N4O7
Molecular Weight: 596.73
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1COC(=O)c1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C35H40N4O5.C2HF3O2/c1-2-28(36)32(40)38-31-26(22-44-35(43)25-16-10-5-11-17-25)18-19-27-20-21-29(39(27)34(31)42)33(41)37-30(23-12-6-3-7-13-23)24-14-8-4-9-15-24;3-2(4,5)1(6)7/h3-17,26-31H,2,18-22,36H2,1H3,(H,37,41)(H,38,40);(H,6,7)/t26-,27+,28+,29+,31+;/m1./s1
Standard InChI Key: OSZSEAVZCRMHAW-VUHONCBCSA-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: 596.73 | Molecular Weight (Monoisotopic): 596.2999 | AlogP: 3.74 | #Rotatable Bonds: 10 |
| Polar Surface Area: 130.83 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.07 | CX Basic pKa: 8.15 | CX LogP: 4.09 | CX LogD: 3.27 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.31 | Np Likeness Score: -0.10 |
References
| 1. (2013) SMAC mimetic compounds as apoptosis inducers, |
Source
Source(1):