| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3658398
Max Phase: Preclinical
Molecular Formula: C24H23F2N5O7
Molecular Weight: 531.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1noc2cc(NC(=O)C(O)[C@H]3OCCN(c4ccc(F)c(C(=O)N5CCOCC5)c4)C3=O)c(F)cc12
Standard InChI: InChI=1S/C24H23F2N5O7/c25-15-2-1-12(9-13(15)23(34)30-3-6-36-7-4-30)31-5-8-37-20(24(31)35)19(32)22(33)28-17-11-18-14(10-16(17)26)21(27)29-38-18/h1-2,9-11,19-20,32H,3-8H2,(H2,27,29)(H,28,33)/t19?,20-/m1/s1
Standard InChI Key: HXHGCAUIWUKGBT-GFOWMXPYSA-N
Associated Targets(Human)
Coagulation factor IX 922 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: 531.47 | Molecular Weight (Monoisotopic): 531.1566 | AlogP: 0.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 160.46 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.14 | CX Basic pKa: 1.09 | CX LogP: -0.11 | CX LogD: -0.11 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.43 | Np Likeness Score: -1.55 |
References
| 1. (2015) Morpholinone compounds as factor IXA inhibitors, |
Source
Source(1):