| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA182103
Max Phase: Preclinical
Molecular Formula: C27H35N5O6S
Molecular Weight: 557.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O
Standard InChI: InChI=1S/C27H35N5O6S/c1-2-21(32-15-12-29-25(27(32)38)28-11-7-14-31-13-6-10-23(31)34)26(37)30-20(16-24(35)36)22(33)18-39-17-19-8-4-3-5-9-19/h3-5,8-9,12,15,20-21H,2,6-7,10-11,13-14,16-18H2,1H3,(H,28,29)(H,30,37)(H,35,36)/t20-,21?/m0/s1
Standard InChI Key: WZRDTXYFPUFFST-BGERDNNASA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP3 Tchem Caspase-3 (3632 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP7 Tchem Caspase-7 (3146 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP8 Tchem Caspase-8 (1006 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
NT2 (89 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 557.67 | Molecular Weight (Monoisotopic): 557.2308 | AlogP: 2.08 | #Rotatable Bonds: 16 |
| Polar Surface Area: 150.70 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.04 | CX Basic pKa: 5.13 | CX LogP: -0.55 | CX LogD: -2.38 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.26 | Np Likeness Score: -1.00 |
References
| 1. Han Y, Giroux A, Colucci J, Bayly CI, Mckay DJ, Roy S, Xanthoudakis S, Vaillancourt J, Rasper DM, Tam J, Tawa P, Nicholson DW, Zamboni RJ.. (2005) Novel pyrazinone mono-amides as potent and reversible caspase-3 inhibitors., 15 (4): [PMID:15686936] [10.1016/j.bmcl.2004.12.006] |
Source
Source(1):