| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188527
Max Phase: Preclinical
Molecular Formula: C24H35N3O5
Molecular Weight: 445.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CN(C)C(=O)c2cc(NC(C)=O)ccc2OC[C@@H](C)N(C(=O)CC2CC2)C[C@H]1C
Standard InChI: InChI=1S/C24H35N3O5/c1-15-12-27(23(29)10-18-6-7-18)16(2)14-32-21-9-8-19(25-17(3)28)11-20(21)24(30)26(4)13-22(15)31-5/h8-9,11,15-16,18,22H,6-7,10,12-14H2,1-5H3,(H,25,28)/t15-,16-,22+/m1/s1
Standard InChI Key: OTCOGNWSMBTRMR-MCFFVMPBSA-N
Associated Targets(Human)
Caspase-6 1213 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 445.56 | Molecular Weight (Monoisotopic): 445.2577 | AlogP: 2.78 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.77 | Np Likeness Score: -0.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):