| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2373038
Max Phase: Preclinical
Molecular Formula: C26H38N8O7
Molecular Weight: 574.64
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
Standard InChI: InChI=1S/C26H38N8O7/c1-14(2)21-25(41)33-17(11-15-7-4-3-5-8-15)24(40)32-18(12-20(36)37)22(38)30-13-19(35)31-16(23(39)34-21)9-6-10-29-26(27)28/h3-5,7-8,14,16-18,21H,6,9-13H2,1-2H3,(H,30,38)(H,31,35)(H,32,40)(H,33,41)(H,34,39)(H,36,37)(H4,27,28,29)/t16-,17-,18-,21-/m0/s1
Standard InChI Key: MHOGEKRNTRTBND-NTLWEQJWSA-N
Associated Targets(Human)
ITGB3 Tclin Integrin alpha-V/beta-3 (2708 Activities)
ITGB3 Tclin Integrin alpha-IIb/beta-3 (3481 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ITGB3 Tclin Integrin alpha-V/beta-3 and alpha-IIb/beta 3 (49 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 574.64 | Molecular Weight (Monoisotopic): 574.2863 | AlogP: -2.52 | #Rotatable Bonds: 9 |
| Polar Surface Area: 247.20 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 15 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.93 | CX Basic pKa: 10.35 | CX LogP: -3.96 | CX LogD: -3.96 |
| Aromatic Rings: 1 | Heavy Atoms: 41 | QED Weighted: 0.09 | Np Likeness Score: 1.31 |
References
| 1. Sulyok GA, Gibson C, Goodman SL, Hölzemann G, Wiesner M, Kessler H.. (2001) Solid-phase synthesis of a nonpeptide RGD mimetic library: new selective alphavbeta3 integrin antagonists., 44 (12): [PMID:11384239] [10.1021/jm0004953] |
Source
Source(1):