| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3963334
Max Phase: Preclinical
Molecular Formula: C26H34N6O6S
Molecular Weight: 558.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccc(NC(=O)CCCNC(=N)N)cc2)C(=O)O)cc1
Standard InChI: InChI=1S/C26H34N6O6S/c1-17-6-12-20(13-7-17)39(37,38)32-15-3-4-22(32)24(34)31-21(25(35)36)16-18-8-10-19(11-9-18)30-23(33)5-2-14-29-26(27)28/h6-13,21-22H,2-5,14-16H2,1H3,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
Standard InChI Key: VGNCAQNFUDPWNT-VXKWHMMOSA-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: 558.66 | Molecular Weight (Monoisotopic): 558.2261 | AlogP: 1.16 | #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: 3.20 | CX Basic pKa: 12.06 | CX LogP: -0.38 | CX LogD: -0.38 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.13 | Np Likeness Score: -1.11 |
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):