| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA323060
Max Phase: Preclinical
Molecular Formula: C23H23F3N6O6
Molecular Weight: 422.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CC1(C(=O)Nc2ccc(C(=N)N)cc2)CC(c2cccc(C(=N)N)c2)=NO1.O=C(O)C(F)(F)F
Standard InChI: InChI=1S/C21H22N6O4.C2HF3O2/c1-30-17(28)11-21(20(29)26-15-7-5-12(6-8-15)18(22)23)10-16(27-31-21)13-3-2-4-14(9-13)19(24)25;3-2(4,5)1(6)7/h2-9H,10-11H2,1H3,(H3,22,23)(H3,24,25)(H,26,29);(H,6,7)
Standard InChI Key: HZTAIGMGWXYSGD-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: 422.45 | Molecular Weight (Monoisotopic): 422.1703 | AlogP: 1.32 | #Rotatable Bonds: 7 |
| Polar Surface Area: 176.73 | Molecular Species: BASE | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.54 | CX Basic pKa: 11.60 | CX LogP: 0.48 | CX LogD: -4.04 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.26 | Np Likeness Score: -0.44 |
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):