| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5187174
Max Phase: Preclinical
Molecular Formula: C28H35F3N6O3
Molecular Weight: 560.62
Associated Items:
Representations
Canonical SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(C(F)(F)F)ccc12)C(=O)O
Standard InChI: InChI=1S/C28H35F3N6O3/c1-40-16-15-37(13-3-2-6-21-9-7-19-5-4-12-32-25(19)35-21)14-11-23(27(38)39)36-26-22-10-8-20(28(29,30)31)17-24(22)33-18-34-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-/m0/s1
Standard InChI Key: ITUSCLRGOZYBSW-QHCPKHFHSA-N
Associated Targets(Human)
Integrin alpha-V/beta-6 509 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: 560.62 | Molecular Weight (Monoisotopic): 560.2723 | AlogP: 4.63 | #Rotatable Bonds: 14 |
| Polar Surface Area: 112.50 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.27 | CX Basic pKa: 9.70 | CX LogP: 1.40 | CX LogD: 1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 40 | QED Weighted: 0.24 | Np Likeness Score: -0.90 |
References
| 1. Kargbo RB.. (2022) SARS-CoV-2: Novel Therapeutic Approaches for Diagnosis and Treatment., 13 (7.0): [PMID:35928857] [10.1021/acsmedchemlett.2c00231] |
Source
Source(1):