| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5184704
Max Phase: Preclinical
Molecular Formula: C26H36N8O3
Molecular Weight: 508.63
Associated Items:
Representations
Canonical SMILES: COCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1cc(-n2cccn2)ncn1)C(=O)O
Standard InChI: InChI=1S/C26H36N8O3/c1-37-17-16-33(13-3-2-7-21-9-8-20-6-4-11-27-25(20)31-21)15-10-22(26(35)36)32-23-18-24(29-19-28-23)34-14-5-12-30-34/h5,8-9,12,14,18-19,22H,2-4,6-7,10-11,13,15-17H2,1H3,(H,27,31)(H,35,36)(H,28,29,32)/t22-/m0/s1
Standard InChI Key: MKSZPWOPXXEADG-QFIPXVFZSA-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: 508.63 | Molecular Weight (Monoisotopic): 508.2910 | AlogP: 2.64 | #Rotatable Bonds: 15 |
| Polar Surface Area: 130.32 | Molecular Species: ZWITTERION | HBA: 10 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.50 | CX Basic pKa: 9.70 | CX LogP: -0.17 | CX LogD: -0.45 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.26 | Np Likeness Score: -1.31 |
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):