| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3115071
Max Phase: Preclinical
Molecular Formula: C18H18ClN3O4
Molecular Weight: 375.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@H](C(=O)O)Cc2cn(cn2)CC/C=C/COc2ccc(Cl)c1c2
Standard InChI: InChI=1S/C18H18ClN3O4/c19-15-5-4-13-9-14(15)17(23)21-16(18(24)25)8-12-10-22(11-20-12)6-2-1-3-7-26-13/h1,3-5,9-11,16H,2,6-8H2,(H,21,23)(H,24,25)/b3-1+/t16-/m0/s1
Standard InChI Key: GXWGJFIDBBUABQ-VQRJYJFOSA-N
Associated Targets(Human)
Integrin alpha2/beta1 69 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: 375.81 | Molecular Weight (Monoisotopic): 375.0986 | AlogP: 2.30 | #Rotatable Bonds: 1 |
| Polar Surface Area: 93.45 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.36 | CX Basic pKa: 6.11 | CX LogP: 0.68 | CX LogD: -0.56 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.75 | Np Likeness Score: 0.58 |
References
| 1. Halland N, Blum H, Buning C, Kohlmann M, Lindenschmidt A.. (2014) Small Macrocycles As Highly Active Integrin α2β1 Antagonists., 5 (2): [PMID:24900800] [10.1021/ml4004556] |
Source
Source(1):