| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278431
Max Phase: Preclinical
Molecular Formula: C43H65N7O9
Molecular Weight: 824.03
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(=O)NCc3ccccc3)O[C@]23CCCO3)C1
Standard InChI: InChI=1S/C43H65N7O9/c1-41-17-14-28(57-3)21-27(41)12-13-29-30(41)15-18-42(2)31(29)22-34(59-43(42)16-8-20-58-43)39(56)50-32(11-7-19-46-40(44)45)37(54)48-25-35(51)49-33(23-36(52)53)38(55)47-24-26-9-5-4-6-10-26/h4-6,9-10,27-34H,7-8,11-25H2,1-3H3,(H,47,55)(H,48,54)(H,49,51)(H,50,56)(H,52,53)(H4,44,45,46)/t27-,28-,29-,30-,31-,32-,33-,34+,41-,42-,43+/m0/s1
Standard InChI Key: BDCNGNJVUCCKLW-YIJABZKVSA-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: 824.03 | Molecular Weight (Monoisotopic): 823.4844 | AlogP: 2.69 | #Rotatable Bonds: 16 |
| Polar Surface Area: 243.29 | Molecular Species: ZWITTERION | HBA: 9 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 16 | HBD (Lipinski): 9 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 4.05 | CX Basic pKa: 11.63 | CX LogP: 0.13 | CX LogD: 0.13 |
| Aromatic Rings: 1 | Heavy Atoms: 59 | QED Weighted: 0.07 | Np Likeness Score: 0.73 |
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):