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ID: ALA213865
Max Phase: Preclinical
Molecular Formula: C29H27N7O2
Molecular Weight: 505.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nn(-c2ccc3onc(N)c3c2)c2c(=O)n(-c3ccc(-c4ccccc4CN(C)C)cc3)c(C)nc12
Standard InChI: InChI=1S/C29H27N7O2/c1-17-26-27(36(32-17)22-13-14-25-24(15-22)28(30)33-38-25)29(37)35(18(2)31-26)21-11-9-19(10-12-21)23-8-6-5-7-20(23)16-34(3)4/h5-15H,16H2,1-4H3,(H2,30,33)
Standard InChI Key: HSCKUOWMBQOWFF-UHFFFAOYSA-N
Associated Targets(Human)
F2 Tclin Thrombin (11687 Activities)
CTRB1 Tchem Beta-chymotrypsin (261 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
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PLAT Tclin Tissue-type plasminogen activator (1057 Activities)
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PLG Tclin Plasminogen (2339 Activities)
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F9 Tchem Coagulation factor IX (922 Activities)
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PROC Tchem Vitamin K-dependent protein C (491 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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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: 505.58 | Molecular Weight (Monoisotopic): 505.2226 | AlogP: 4.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.00 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.34 | CX LogP: 3.53 | CX LogD: 1.60 |
| Aromatic Rings: 6 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: -1.37 |
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] |
Source
Source(1):