| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3962660
Max Phase: Preclinical
Molecular Formula: C25H32N6O6S
Molecular Weight: 544.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
Standard InChI: InChI=1S/C25H32N6O6S/c26-25(27)28-14-4-9-22(32)29-18-12-10-17(11-13-18)16-20(24(34)35)30-23(33)21-8-5-15-31(21)38(36,37)19-6-2-1-3-7-19/h1-3,6-7,10-13,20-21H,4-5,8-9,14-16H2,(H,29,32)(H,30,33)(H,34,35)(H4,26,27,28)/t20-,21-/m0/s1
Standard InChI Key: CUGPAWBXPURXLJ-SFTDATJTSA-N
Associated Targets(Human)
Integrin alpha-V/beta-1 222 Activities
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 |
|---|
Properties
| Molecular Weight: 544.63 | Molecular Weight (Monoisotopic): 544.2104 | AlogP: 0.85 | #Rotatable Bonds: 12 |
| Polar Surface Area: 194.78 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.18 | CX Basic pKa: 12.05 | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.13 | Np Likeness Score: -1.08 |
References
| 1. Reed NI, Tang YZ, McIntosh J, Wu Y, Molnar KS, Civitavecchia A, Sheppard D, DeGrado WF, Jo H.. (2016) Exploring N-Arylsulfonyl-l-proline Scaffold as a Platform for Potent and Selective αvβ1 Integrin Inhibitors., 7 (10): [PMID:27774126] [10.1021/acsmedchemlett.6b00196] |
Source
Source(1):