| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4530331
Max Phase: Preclinical
Molecular Formula: C32H46ClN5O3
Molecular Weight: 547.74
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(CC)CC)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
Standard InChI: InChI=1S/C32H45N5O3.ClH/c1-4-26(33)30(38)35-29-24(21-36(5-2)6-3)17-18-25-19-20-27(37(25)32(29)40)31(39)34-28(22-13-9-7-10-14-22)23-15-11-8-12-16-23;/h7-16,24-29H,4-6,17-21,33H2,1-3H3,(H,34,39)(H,35,38);1H/t24-,25+,26+,27+,29+;/m1./s1
Standard InChI Key: KIZYJCJRGQJEDS-NIJLKUOMSA-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: 547.74 | Molecular Weight (Monoisotopic): 547.3522 | AlogP: 3.23 | #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: 9.92 | CX LogP: 3.01 | CX LogD: -0.28 |
| Aromatic Rings: 2 | Heavy Atoms: 40 | QED Weighted: 0.40 | Np Likeness Score: -0.33 |
References
| 1. (2013) SMAC mimetic compounds as apoptosis inducers, |
Source
Source(1):