| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612138
Max Phase: Preclinical
Molecular Formula: C29H25N3O8
Molecular Weight: 543.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)Nc2cc(C(=O)O)ccc2NC(=O)c2ccc(-n3ccccc3=O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C29H25N3O8/c1-38-23-15-19(16-24(39-2)26(23)40-3)28(35)31-22-14-18(29(36)37)9-12-21(22)30-27(34)17-7-10-20(11-8-17)32-13-5-4-6-25(32)33/h4-16H,1-3H3,(H,30,34)(H,31,35)(H,36,37)
Standard InChI Key: BXSNVOYXIMLBKU-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: 543.53 | Molecular Weight (Monoisotopic): 543.1642 | AlogP: 4.07 | #Rotatable Bonds: 9 |
| Polar Surface Area: 145.19 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.02 | CX Basic pKa: | CX LogP: 3.27 | CX LogD: 0.12 |
| Aromatic Rings: 4 | Heavy Atoms: 40 | QED Weighted: 0.29 | Np Likeness Score: -0.86 |
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):