| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3115067
Max Phase: Preclinical
Molecular Formula: C16H15ClN4O4
Molecular Weight: 362.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@H](C(=O)O)Cc2cn(cn2)C/C=C/COc2ccc(Cl)c1n2
Standard InChI: InChI=1S/C16H15ClN4O4/c17-11-3-4-13-20-14(11)15(22)19-12(16(23)24)7-10-8-21(9-18-10)5-1-2-6-25-13/h1-4,8-9,12H,5-7H2,(H,19,22)(H,23,24)/b2-1+/t12-/m0/s1
Standard InChI Key: CRKRBHBMNNGEOT-ISUDXETCSA-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: 362.77 | Molecular Weight (Monoisotopic): 362.0782 | AlogP: 1.31 | #Rotatable Bonds: 1 |
| Polar Surface Area: 106.34 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.16 | CX Basic pKa: 6.34 | CX LogP: 0.16 | CX LogD: -0.90 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 0.21 |
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):