| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4647684
Max Phase: Preclinical
Molecular Formula: C37H49NO6
Molecular Weight: 603.80
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C=C2C=C[C@H](C)[C@H](CCC3C[C@@H](O)CC(=O)N3Cc3ccc4c(CO)c(OC)ccc4c3)[C@H]21
Standard InChI: InChI=1S/C37H49NO6/c1-6-23(3)37(42)44-34-16-22(2)15-27-9-7-24(4)30(36(27)34)13-11-28-18-29(40)19-35(41)38(28)20-25-8-12-31-26(17-25)10-14-33(43-5)32(31)21-39/h7-10,12,14-15,17,22-24,28-30,34,36,39-40H,6,11,13,16,18-21H2,1-5H3/t22-,23-,24-,28?,29+,30-,34-,36-/m0/s1
Standard InChI Key: WPVRNXUYVXQXPY-FMSBCARJSA-N
Associated Targets(Human)
Integrin alpha-L/beta-2 (LFA-1) 51 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: 603.80 | Molecular Weight (Monoisotopic): 603.3560 | AlogP: 6.34 | #Rotatable Bonds: 10 |
| Polar Surface Area: 96.30 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.19 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 44 | QED Weighted: 0.31 | Np Likeness Score: 1.24 |
References
| 1. Zheng Y, Leftheris K.. (2020) Insights into Protein-Ligand Interactions in Integrin Complexes: Advances in Structure Determinations., 63 (11): [PMID:31999923] [10.1021/acs.jmedchem.9b01869] |
Source
Source(1):