| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612131
Max Phase: Preclinical
Molecular Formula: C27H19N5O5
Molecular Weight: 493.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc3ncoc3c2)c1
Standard InChI: InChI=1S/C27H19N5O5/c28-25(34)17-6-10-20(22(13-17)31-27(36)18-7-11-21-23(14-18)37-15-29-21)30-26(35)16-4-8-19(9-5-16)32-12-2-1-3-24(32)33/h1-15H,(H2,28,34)(H,30,35)(H,31,36)
Standard InChI Key: CIWNFQPNXJIDCU-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: 493.48 | Molecular Weight (Monoisotopic): 493.1386 | AlogP: 3.58 | #Rotatable Bonds: 6 |
| Polar Surface Area: 149.32 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.65 | CX Basic pKa: | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.33 | Np Likeness Score: -1.28 |
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):