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ID: ALA438647
Max Phase: Preclinical
Molecular Formula: C29H24F3N7O2
Molecular Weight: 559.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2c(C(F)(F)F)nn(-c3ccc4onc(N)c4c3)c2c(=O)n1-c1ccc(-c2ccccc2CN(C)C)cc1
Standard InChI: InChI=1S/C29H24F3N7O2/c1-16-34-24-25(39(35-26(24)29(30,31)32)20-12-13-23-22(14-20)27(33)36-41-23)28(40)38(16)19-10-8-17(9-11-19)21-7-5-4-6-18(21)15-37(2)3/h4-14H,15H2,1-3H3,(H2,33,36)
Standard InChI Key: LUFLMQPOYZXEPI-UHFFFAOYSA-N
Associated Targets(Human)
F9 Tchem Coagulation factor IX (922 Activities)
PROC Tchem Vitamin K-dependent protein C (491 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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F2 Tclin Thrombin (11687 Activities)
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F10 Tclin Coagulation factor X (9693 Activities)
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F7 Tchem Coagulation factor VII/tissue factor (740 Activities)
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PLG Tclin Plasminogen (2339 Activities)
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PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
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CTRB1 Tchem Beta-chymotrypsin (261 Activities)
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PLAT Tclin Tissue-type plasminogen activator (1057 Activities)
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F2 Tclin Thrombin and coagulation factor X (145 Activities)
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F9 Tchem Coagulation factor IX and X (91 Activities)
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F10 Tclin Coagulation factor VII and X (116 Activities)
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KLKB1 Tclin Coagulation factor X and plasma kallikrein (30 Activities)
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Associated Targets(non-human)
F10 Coagulation factor X (318 Activities)
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Oryctolagus cuniculus (11301 Activities)
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 559.55 | Molecular Weight (Monoisotopic): 559.1944 | AlogP: 5.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.00 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 4.66 | CX LogD: 2.73 |
| Aromatic Rings: 6 | Heavy Atoms: 41 | QED Weighted: 0.30 | Np Likeness Score: -1.31 |
References
| 1. Li YL, Fevig JM, Cacciola J, Buriak J, Rossi KA, Jona J, Knabb RM, Luettgen JM, Wong PC, Bai SA, Wexler RR, Lam PY.. (2006) Preparation of 1-(3-aminobenzo[d]isoxazol-5-yl)-1H-pyrazolo[4,3-d]pyrimidin-7(6H)-ones as potent, selective, and efficacious inhibitors of coagulation factor Xa., 16 (19): [PMID:16870435] [10.1016/j.bmcl.2006.07.002] |
| 2. Pinto DJ, Smallheer JM, Cheney DL, Knabb RM, Wexler RR.. (2010) Factor Xa inhibitors: next-generation antithrombotic agents., 53 (17): [PMID:20503967] [10.1021/jm100146h] |
Source
Source(1):