| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA317923
Max Phase: Preclinical
Molecular Formula: C22H25F3N4O4
Molecular Weight: 352.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC(CCc1ccc(C(=N)N)cc1)c1cccc(C(=N)N)c1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C20H24N4O2.C2HF3O2/c1-26-18(25)12-16(15-3-2-4-17(11-15)20(23)24)10-7-13-5-8-14(9-6-13)19(21)22;3-2(4,5)1(6)7/h2-6,8-9,11,16H,7,10,12H2,1H3,(H3,21,22)(H3,23,24);(H,6,7)
Standard InChI Key: PQQMRCBKHIRIJU-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: 352.44 | Molecular Weight (Monoisotopic): 352.1899 | AlogP: 2.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 126.04 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 11.95 | CX LogP: 2.35 | CX LogD: -2.46 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.33 | Np Likeness Score: 0.32 |
References
| 1. Fevig JM, Cacciola J, Alexander RS, Knabb RM, Lam GN, Wong PC, Wexler RR.. (1998) Preparation of meta-amidino-N,N-disubstituted anilines as potent inhibitors of coagulation factor Xa., 8 (22): [PMID:9873692] [10.1016/s0960-894x(98)00574-5] |
Source
Source(1):