| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612137
Max Phase: Preclinical
Molecular Formula: C31H29N3O8
Molecular Weight: 571.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2cc(OC)c(OC)c(OC)c2)c1
Standard InChI: InChI=1S/C31H29N3O8/c1-5-42-31(38)20-11-14-23(32-29(36)19-9-12-22(13-10-19)34-15-7-6-8-27(34)35)24(16-20)33-30(37)21-17-25(39-2)28(41-4)26(18-21)40-3/h6-18H,5H2,1-4H3,(H,32,36)(H,33,37)
Standard InChI Key: NNIGFTPUUDCTPH-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: 571.59 | Molecular Weight (Monoisotopic): 571.1955 | AlogP: 4.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 134.19 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.46 | CX Basic pKa: | CX LogP: 3.97 | CX LogD: 3.97 |
| Aromatic Rings: 4 | Heavy Atoms: 42 | QED Weighted: 0.27 | Np Likeness Score: -0.95 |
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):