| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4589516
Max Phase: Preclinical
Molecular Formula: C29H36ClN5O3
Molecular Weight: 501.63
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]1CC#N)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
Standard InChI: InChI=1S/C29H35N5O3.ClH/c1-2-23(31)27(35)33-26-21(17-18-30)13-14-22-15-16-24(34(22)29(26)37)28(36)32-25(19-9-5-3-6-10-19)20-11-7-4-8-12-20;/h3-12,21-26H,2,13-17,31H2,1H3,(H,32,36)(H,33,35);1H/t21-,22+,23+,24+,26+;/m1./s1
Standard InChI Key: IMPMDBXGRXALBU-AKCAUMLOSA-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: 501.63 | Molecular Weight (Monoisotopic): 501.2740 | AlogP: 2.80 | #Rotatable Bonds: 8 |
| Polar Surface Area: 128.32 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.06 | CX Basic pKa: 8.15 | CX LogP: 2.17 | CX LogD: 1.35 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.51 | Np Likeness Score: -0.19 |
References
| 1. (2013) SMAC mimetic compounds as apoptosis inducers, |
Source
Source(1):