| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4800284
Max Phase: Preclinical
Molecular Formula: C24H29N3O3
Molecular Weight: 407.51
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1ccccc1
Standard InChI: InChI=1S/C24H29N3O3/c28-22(29)15-21(18-5-2-1-3-6-18)24(30)27-14-12-17(16-27)8-10-20-11-9-19-7-4-13-25-23(19)26-20/h1-3,5-6,9,11,17,21H,4,7-8,10,12-16H2,(H,25,26)(H,28,29)/t17-,21+/m1/s1
Standard InChI Key: FRVXYRMGRBRKHN-UTKZUKDTSA-N
Associated Targets(Human)
Integrin alpha-V/beta-1 222 Activities
Integrin alpha-V/beta-3 2708 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-V/beta-5 589 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-V/beta-6 509 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-V/beta-8 181 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 407.51 | Molecular Weight (Monoisotopic): 407.2209 | AlogP: 3.48 | #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: 4.49 | CX Basic pKa: 7.52 | CX LogP: 0.79 | CX LogD: 0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.73 | Np Likeness Score: -0.40 |
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):