| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200205
Max Phase: Preclinical
Molecular Formula: C27H35FN6O3
Molecular Weight: 510.61
Associated Items:
Representations
Canonical SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
Standard InChI: InChI=1S/C27H35FN6O3/c1-37-16-15-34(13-3-2-6-21-9-7-19-5-4-12-29-25(19)32-21)14-11-23(27(35)36)33-26-22-10-8-20(28)17-24(22)30-18-31-26/h7-10,17-18,23H,2-6,11-16H2,1H3,(H,29,32)(H,35,36)(H,30,31,33)/t23-/m0/s1
Standard InChI Key: SQXIAJNIFTZJMD-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: 510.61 | Molecular Weight (Monoisotopic): 510.2755 | AlogP: 3.75 | #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: 3.75 | CX Basic pKa: 9.70 | CX LogP: 0.67 | CX LogD: 0.39 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.91 |
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):