| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2370065
Max Phase: Preclinical
Molecular Formula: C33H44N6O11
Molecular Weight: 700.75
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)C[C@@H]1NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@H]2CCCN2C(=O)[C@@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)O)NC1=O
Standard InChI: InChI=1S/C33H44N6O11/c1-16(2)11-20-28(45)34-21(13-25(41)42)29(46)37-27(17(3)40)31(48)36-22(14-26(43)44)32(49)38-10-6-9-23(38)33(50)39-15-19-8-5-4-7-18(19)12-24(39)30(47)35-20/h4-5,7-8,16-17,20-24,27,40H,6,9-15H2,1-3H3,(H,34,45)(H,35,47)(H,36,48)(H,37,46)(H,41,42)(H,43,44)/t17-,20+,21-,22-,23-,24+,27+/m1/s1
Standard InChI Key: XGROLFMZCOPBAC-VUGGJCOQSA-N
Associated Targets(Human)
Integrin alpha-4/beta-7 610 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 700.75 | Molecular Weight (Monoisotopic): 700.3068 | AlogP: -1.74 | #Rotatable Bonds: 7 |
| Polar Surface Area: 251.85 | Molecular Species: ACID | HBA: 9 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 17 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.72 | CX Basic pKa: | CX LogP: -1.98 | CX LogD: -8.26 |
| Aromatic Rings: 1 | Heavy Atoms: 50 | QED Weighted: 0.17 | Np Likeness Score: 0.81 |
References
| 1. Boer J, Gottschling D, Schuster A, Semmrich M, Holzmann B, Kessler H.. (2001) Design and synthesis of potent and selective alpha(4)beta(7) integrin antagonists., 44 (16): [PMID:11472212] [10.1021/jm0005508] |
Source
Source(1):