| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3612133
Max Phase: Preclinical
Molecular Formula: C28H28N4O7
Molecular Weight: 532.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(=O)Nc2cc(C(N)=O)ccc2NC(=O)c2ccc(N3CCCC3=O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C28H28N4O7/c1-37-22-14-18(15-23(38-2)25(22)39-3)28(36)31-21-13-17(26(29)34)8-11-20(21)30-27(35)16-6-9-19(10-7-16)32-12-4-5-24(32)33/h6-11,13-15H,4-5,12H2,1-3H3,(H2,29,34)(H,30,35)(H,31,36)
Standard InChI Key: WLAFHVPTWBUWLE-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: 532.55 | Molecular Weight (Monoisotopic): 532.1958 | AlogP: 3.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 149.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.51 | CX Basic pKa: | CX LogP: 1.86 | CX LogD: 1.86 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.38 | Np Likeness Score: -1.05 |
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):