| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4798864
Max Phase: Preclinical
Molecular Formula: C24H28BrN3O3
Molecular Weight: 486.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C24H28BrN3O3/c25-19-7-4-17(5-8-19)21(14-22(29)30)24(31)28-13-11-16(15-28)3-9-20-10-6-18-2-1-12-26-23(18)27-20/h4-8,10,16,21H,1-3,9,11-15H2,(H,26,27)(H,29,30)/t16-,21+/m1/s1
Standard InChI Key: UEJGLOZXWKIXSB-IERDGZPVSA-N
Associated Targets(Human)
Integrin alpha-V/beta-3 2708 Activities
Integrin alpha-V/beta-5 589 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 486.41 | Molecular Weight (Monoisotopic): 485.1314 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 82.53 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 7.52 | CX LogP: 1.50 | CX LogD: 1.28 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.61 | Np Likeness Score: -0.47 |
References
| 1. Lippa RA,Barrett J,Pal S,Rowedder JE,Murphy JA,Barrett TN. (2020) Discovery of the first potent and selective αβ integrin inhibitor based on an amide-containing core., 208 [PMID:32865176] [10.1016/j.ejmech.2020.112719] |
Source
Source(1):