| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3974609
Max Phase: Preclinical
Molecular Formula: C27H35FN6O6S
Molecular Weight: 590.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(F)ccc1S(=O)(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(NC(=O)CCCCNC(=N)N)cc1)C(=O)O
Standard InChI: InChI=1S/C27H35FN6O6S/c1-17-15-19(28)9-12-23(17)41(39,40)34-14-4-5-22(34)25(36)33-21(26(37)38)16-18-7-10-20(11-8-18)32-24(35)6-2-3-13-31-27(29)30/h7-12,15,21-22H,2-6,13-14,16H2,1H3,(H,32,35)(H,33,36)(H,37,38)(H4,29,30,31)/t21-,22-/m0/s1
Standard InChI Key: XFVSYVSMOGOXHD-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: 590.68 | Molecular Weight (Monoisotopic): 590.2323 | AlogP: 1.69 | #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: 3.07 | CX Basic pKa: 12.01 | CX LogP: 0.20 | CX LogD: 0.20 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.12 | Np Likeness Score: -1.22 |
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):