| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271349
Max Phase: Preclinical
Molecular Formula: C36H59N7O9
Molecular Weight: 733.91
Associated Items:
Representations
Canonical SMILES: CO[C@H]1CC[C@@]2(C)[C@@H](CC[C@H]3[C@@H]2CC[C@@]2(C)[C@H]3C[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(N)=O)O[C@]23CCCO3)C1
Standard InChI: InChI=1S/C36H59N7O9/c1-34-12-9-21(50-3)16-20(34)7-8-22-23(34)10-13-35(2)24(22)17-27(52-36(35)11-5-15-51-36)32(49)43-25(6-4-14-40-33(38)39)31(48)41-19-28(44)42-26(30(37)47)18-29(45)46/h20-27H,4-19H2,1-3H3,(H2,37,47)(H,41,48)(H,42,44)(H,43,49)(H,45,46)(H4,38,39,40)/t20-,21-,22-,23-,24-,25-,26-,27+,34-,35-,36+/m0/s1
Standard InChI Key: BSLVMUFUIGHAFH-YDOXAMTLSA-N
Associated Targets(Human)
Integrin alpha-M/beta-2 32 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 733.91 | Molecular Weight (Monoisotopic): 733.4374 | AlogP: 0.85 | #Rotatable Bonds: 14 |
| Polar Surface Area: 257.28 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.85 | CX Basic pKa: 11.60 | CX LogP: -1.82 | CX LogD: -1.82 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.07 | Np Likeness Score: 0.96 |
References
| 1. Singla P, Salunke DB.. (2020) Recent advances in steroid amino acid conjugates: Old scaffolds with new dimensions., 187 [PMID:31830636] [10.1016/j.ejmech.2019.111909] |
Source
Source(1):