| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5181513
Max Phase: Preclinical
Molecular Formula: C28H38N6O3
Molecular Weight: 506.65
Associated Items:
Representations
Canonical SMILES: CO[C@H](C)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2ccccc12)C(=O)O
Standard InChI: InChI=1S/C28H38N6O3/c1-20(37-2)18-34(16-6-5-9-22-13-12-21-8-7-15-29-26(21)32-22)17-14-25(28(35)36)33-27-23-10-3-4-11-24(23)30-19-31-27/h3-4,10-13,19-20,25H,5-9,14-18H2,1-2H3,(H,29,32)(H,35,36)(H,30,31,33)/t20-,25+/m1/s1
Standard InChI Key: QUIVJQHNUZXPEF-NLFFAJNJSA-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: 506.65 | Molecular Weight (Monoisotopic): 506.3005 | AlogP: 4.00 | #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: 4.13 | CX Basic pKa: 9.99 | CX LogP: 0.97 | CX LogD: 0.65 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -0.55 |
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):