| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539732
Max Phase: Preclinical
Molecular Formula: C35H42N4O6
Molecular Weight: 568.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN[C@H](Cc1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CO)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.O=CO
Standard InChI: InChI=1S/C34H40N4O4.CH2O2/c1-35-28(21-23-11-5-2-6-12-23)32(40)37-31-26(22-39)17-18-27-19-20-29(38(27)34(31)42)33(41)36-30(24-13-7-3-8-14-24)25-15-9-4-10-16-25;2-1-3/h2-16,26-31,35,39H,17-22H2,1H3,(H,36,41)(H,37,40);1H,(H,2,3)/t26-,27+,28-,29+,31+;/m1./s1
Standard InChI Key: CDAMSFZURJIJEO-DDYHGQIASA-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: 568.72 | Molecular Weight (Monoisotopic): 568.3050 | AlogP: 2.97 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.77 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.24 | CX Basic pKa: 8.34 | CX LogP: 3.16 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.30 | Np Likeness Score: 0.04 |
References
| 1. (2013) SMAC mimetic compounds as apoptosis inducers, |
Source
Source(1):