| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA401237
Max Phase: Preclinical
Molecular Formula: C22H27N5O6S
Molecular Weight: 489.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc(CNC(=O)NC[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
Standard InChI: InChI=1S/C22H27N5O6S/c23-16-10-8-15(9-11-16)13-24-22(31)25-14-18(21(29)30)26-20(28)19-7-4-12-27(19)34(32,33)17-5-2-1-3-6-17/h1-3,5-6,8-11,18-19H,4,7,12-14,23H2,(H,26,28)(H,29,30)(H2,24,25,31)/t18-,19-/m0/s1
Standard InChI Key: QKMRLEQVMNWNFD-OALUTQOASA-N
Associated Targets(Human)
Integrin alpha1/beta1 complex 6 Activities
Integrin alpha2/beta1 69 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-4/beta-1 2269 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Integrin alpha-5/beta-1 686 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: Small molecule | 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 |
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Properties
| Molecular Weight: 489.55 | Molecular Weight (Monoisotopic): 489.1682 | AlogP: 0.49 | #Rotatable Bonds: 9 |
| Polar Surface Area: 170.93 | Molecular Species: ACID | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.25 | CX Basic pKa: 4.33 | CX LogP: -1.09 | CX LogD: -3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -1.29 |
References
| 1. Choi S, Vilaire G, Marcinkiewicz C, Winkler JD, Bennett JS, DeGrado WF.. (2007) Small molecule inhibitors of integrin alpha2beta1., 50 (22): [PMID:17915848] [10.1021/jm070252b] |
Source
Source(1):