| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3957812
Max Phase: Preclinical
Molecular Formula: C26H33N7O8S
Molecular Weight: 603.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)NCCCCC(=O)Nc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
Standard InChI: InChI=1S/C26H33N7O8S/c27-26(28)29-13-2-1-8-23(34)30-18-11-9-17(10-12-18)15-21(25(36)37)31-24(35)22-7-4-14-32(22)42(40,41)20-6-3-5-19(16-20)33(38)39/h3,5-6,9-12,16,21-22H,1-2,4,7-8,13-15H2,(H,30,34)(H,31,35)(H,36,37)(H4,27,28,29)/t21-,22-/m0/s1
Standard InChI Key: KNWJDYJUBPUJCO-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: 603.66 | Molecular Weight (Monoisotopic): 603.2111 | AlogP: 1.15 | #Rotatable Bonds: 14 |
| Polar Surface Area: 237.92 | Molecular Species: ZWITTERION | HBA: 8 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.97 | CX Basic pKa: 11.94 | CX LogP: -0.51 | CX LogD: -0.51 |
| Aromatic Rings: 2 | Heavy Atoms: 42 | QED Weighted: 0.06 | Np Likeness Score: -1.25 |
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):