| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612129
Max Phase: Preclinical
Molecular Formula: C25H18ClN5O4
Molecular Weight: 487.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)nc2)c1
Standard InChI: InChI=1S/C25H18ClN5O4/c26-21-11-7-17(14-28-21)25(35)30-20-13-16(23(27)33)6-10-19(20)29-24(34)15-4-8-18(9-5-15)31-12-2-1-3-22(31)32/h1-14H,(H2,27,33)(H,29,34)(H,30,35)
Standard InChI Key: OILGIDRGZLDETG-UHFFFAOYSA-N
Associated Targets(non-human)
Coagulation factor X 318 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: 487.90 | Molecular Weight (Monoisotopic): 487.1047 | AlogP: 3.49 | #Rotatable Bonds: 6 |
| Polar Surface Area: 136.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 0.61 | CX LogP: 2.54 | CX LogD: 2.54 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.36 | Np Likeness Score: -1.59 |
References
| 1. Yang J, Su G, Ren Y, Chen Y.. (2015) Synthesis of 3,4-diaminobenzoyl derivatives as factor Xa inhibitors., 101 [PMID:26114810] [10.1016/j.ejmech.2015.06.012] |
Source
Source(1):