| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3980112
Max Phase: Preclinical
Molecular Formula: C26H32N6O6S
Molecular Weight: 556.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2C=CCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
Standard InChI: InChI=1S/C26H32N6O6S/c27-26(28)29-15-5-4-10-23(33)30-19-13-11-18(12-14-19)17-21(25(35)36)31-24(34)22-9-6-16-32(22)39(37,38)20-7-2-1-3-8-20/h1-3,6-9,11-14,21-22H,4-5,10,15-17H2,(H,30,33)(H,31,34)(H,35,36)(H4,27,28,29)/t21-,22-/m0/s1
Standard InChI Key: DKMKGQACSCOXGQ-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: 556.65 | Molecular Weight (Monoisotopic): 556.2104 | AlogP: 1.02 | #Rotatable Bonds: 13 |
| 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: 3.16 | CX Basic pKa: 12.00 | CX LogP: -0.50 | CX LogD: -0.50 |
| Aromatic Rings: 2 | Heavy Atoms: 39 | QED Weighted: 0.09 | Np Likeness Score: -0.62 |
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):