| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3114860
Max Phase: Preclinical
Molecular Formula: C20H18ClNO5
Molecular Weight: 387.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@H](C(=O)O)Cc2cccc(c2)OC/C=C/COc2ccc1c(Cl)c2
Standard InChI: InChI=1S/C20H18ClNO5/c21-17-12-15-6-7-16(17)19(23)22-18(20(24)25)11-13-4-3-5-14(10-13)26-8-1-2-9-27-15/h1-7,10,12,18H,8-9,11H2,(H,22,23)(H,24,25)/b2-1+/t18-/m0/s1
Standard InChI Key: KBMXMIHYKVQSHP-KROLTMCQSA-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: 387.82 | Molecular Weight (Monoisotopic): 387.0874 | AlogP: 3.09 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.86 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.35 | CX Basic pKa: | CX LogP: 3.40 | CX LogD: -0.02 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: 1.06 |
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):