| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3962679
Max Phase: Preclinical
Molecular Formula: C29H32N6O6S
Molecular Weight: 592.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N=C(N)Nc1ccc(CC(=O)Nc2ccc(C[C@H](NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)cc1
Standard InChI: InChI=1S/C29H32N6O6S/c30-29(31)33-22-14-10-20(11-15-22)18-26(36)32-21-12-8-19(9-13-21)17-24(28(38)39)34-27(37)25-7-4-16-35(25)42(40,41)23-5-2-1-3-6-23/h1-3,5-6,8-15,24-25H,4,7,16-18H2,(H,32,36)(H,34,37)(H,38,39)(H4,30,31,33)/t24-,25-/m0/s1
Standard InChI Key: CWHBGPSHRUIMTO-DQEYMECFSA-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: 592.68 | Molecular Weight (Monoisotopic): 592.2104 | AlogP: 2.14 | #Rotatable Bonds: 11 |
| 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: 10.31 | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.14 | Np Likeness Score: -1.05 |
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):