| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4782926
Max Phase: Preclinical
Molecular Formula: C21H30N4O12
Molecular Weight: 530.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)C=O)C(C)C
Standard InChI: InChI=1S/C21H30N4O12/c1-9(2)18(21(37)24-12(6-16(31)32)14(28)8-26)25-19(35)11(4-5-15(29)30)23-20(36)13(7-17(33)34)22-10(3)27/h8-9,11-13,18H,4-7H2,1-3H3,(H,22,27)(H,23,36)(H,24,37)(H,25,35)(H,29,30)(H,31,32)(H,33,34)/t11-,12-,13-,18-/m0/s1
Standard InChI Key: LUOWSNAZOQEWCS-RSLFNQERSA-N
Associated Targets(Human)
Caspase-3 3632 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: 530.49 | Molecular Weight (Monoisotopic): 530.1860 | AlogP: -2.82 | #Rotatable Bonds: 17 |
| Polar Surface Area: 262.44 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.44 | CX Basic pKa: | CX LogP: -2.70 | CX LogD: -12.23 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.07 | Np Likeness Score: 0.37 |
References
| 1. Bancet A,Raingeval C,Lomberget T,Le Borgne M,Guichou JF,Krimm I. (2020) Fragment Linking Strategies for Structure-Based Drug Design., 63 (20.0): [PMID:32539387] [10.1021/acs.jmedchem.0c00242] |
Source
Source(1):