| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4555627
Max Phase: Preclinical
Molecular Formula: C36H46ClN5O3
Molecular Weight: 595.79
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]1CN(C)Cc1ccccc1)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
Standard InChI: InChI=1S/C36H45N5O3.ClH/c1-3-30(37)34(42)39-33-28(24-40(2)23-25-13-7-4-8-14-25)19-20-29-21-22-31(41(29)36(33)44)35(43)38-32(26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-18,28-33H,3,19-24,37H2,1-2H3,(H,38,43)(H,39,42);1H/t28-,29+,30+,31+,33+;/m1./s1
Standard InChI Key: XQOBQFNTGDQGMF-ZKRJZKNTSA-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: 595.79 | Molecular Weight (Monoisotopic): 595.3522 | AlogP: 4.02 | #Rotatable Bonds: 11 |
| Polar Surface Area: 107.77 | Molecular Species: BASE | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.37 | CX Basic pKa: 9.15 | CX LogP: 4.03 | CX LogD: 1.46 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.31 | Np Likeness Score: -0.44 |
References
| 1. (2013) SMAC mimetic compounds as apoptosis inducers, |
Source
Source(1):