| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA238779
Max Phase: Preclinical
Molecular Formula: C26H28N4O6S
Molecular Weight: 524.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)NC[C@H](NC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc2ccccc2c1)C(=O)O
Standard InChI: InChI=1S/C26H28N4O6S/c31-24(29-22(25(32)33)17-28-26(34)27-16-18-7-2-1-3-8-18)23-11-6-14-30(23)37(35,36)21-13-12-19-9-4-5-10-20(19)15-21/h1-5,7-10,12-13,15,22-23H,6,11,14,16-17H2,(H,29,31)(H,32,33)(H2,27,28,34)/t22-,23-/m0/s1
Standard InChI Key: WQVOUYNTLLCWOA-GOTSBHOMSA-N
Associated Targets(Human)
Integrin alpha1/beta1 complex 6 Activities
Integrin alpha2/beta1 69 Activities
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Integrin alpha-4/beta-1 2269 Activities
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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 |
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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 |
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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: 524.60 | Molecular Weight (Monoisotopic): 524.1730 | AlogP: 2.06 | #Rotatable Bonds: 9 |
| Polar Surface Area: 144.91 | Molecular Species: ACID | HBA: 5 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.31 | CX Basic pKa: | CX LogP: 1.85 | CX LogD: -1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: -1.24 |
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):