| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4799184
Max Phase: Preclinical
Molecular Formula: C24H28ClN3O3
Molecular Weight: 441.96
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(Cl)c1
Standard InChI: InChI=1S/C24H28ClN3O3/c25-19-5-1-3-18(13-19)21(14-22(29)30)24(31)28-12-10-16(15-28)6-8-20-9-7-17-4-2-11-26-23(17)27-20/h1,3,5,7,9,13,16,21H,2,4,6,8,10-12,14-15H2,(H,26,27)(H,29,30)/t16-,21+/m1/s1
Standard InChI Key: ZMWIYVLLRRYJEL-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: 441.96 | Molecular Weight (Monoisotopic): 441.1819 | AlogP: 4.13 | #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: 4.31 | CX Basic pKa: 7.52 | CX LogP: 1.37 | CX LogD: 1.14 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -0.60 |
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):