| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3673269
Max Phase: Preclinical
Molecular Formula: C36H46N4O11S
Molecular Weight: 742.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)OCc1ccccc1)C1Cc2ccccc2C1)C(=O)N[C@H](/C=C/S(=O)(=O)C(C)C)CC(=O)O
Standard InChI: InChI=1S/C36H46N4O11S/c1-21(2)31(34(46)37-27(18-29(41)42)14-15-52(49,50)22(3)4)39-35(47)32(26-16-24-12-8-9-13-25(24)17-26)40-33(45)28(19-30(43)44)38-36(48)51-20-23-10-6-5-7-11-23/h5-15,21-22,26-28,31-32H,16-20H2,1-4H3,(H,37,46)(H,38,48)(H,39,47)(H,40,45)(H,41,42)(H,43,44)/b15-14+/t27-,28+,31+,32+/m1/s1
Standard InChI Key: XEWZRZSJGJZHSY-QVZFUARWSA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP7 Tchem Caspase-7 (3146 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP9 Tchem Caspase-9 (154 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP5 Tchem Caspase-5 (109 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
CASP3 Tchem Caspase-3 (3632 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: 742.85 | Molecular Weight (Monoisotopic): 742.2884 | AlogP: 2.09 | #Rotatable Bonds: 18 |
| Polar Surface Area: 234.37 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.69 | CX Basic pKa: | CX LogP: 2.15 | CX LogD: -4.17 |
| Aromatic Rings: 2 | Heavy Atoms: 52 | QED Weighted: 0.13 | Np Likeness Score: 0.09 |
References
| 1. (2015) Selective caspase inhibitors and uses thereof, |
Source
Source(1):