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ID: ALA379243
Max Phase: Preclinical
Molecular Formula: C15H11N5O
Molecular Weight: 277.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1c(-c2nc3cc[nH]cc-3n2)n[nH]c1-c1ccccc1
Standard InChI: InChI=1S/C15H11N5O/c21-14-12(9-4-2-1-3-5-9)19-20-13(14)15-17-10-6-7-16-8-11(10)18-15/h1-8,16,21H,(H,19,20)
Standard InChI Key: HDPLQIRBSFCDPP-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor IX 922 Activities
Coagulation factor IX and X 91 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: 277.29 | Molecular Weight (Monoisotopic): 277.0964 | AlogP: 2.67 | #Rotatable Bonds: 2 |
| Polar Surface Area: 90.48 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.76 | CX Basic pKa: 0.33 | CX LogP: 3.14 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.53 | Np Likeness Score: -0.66 |
References
| 1. Vijaykumar D, Sprengeler PA, Shaghafi M, Spencer JR, Katz BA, Yu C, Rai R, Young WB, Schultz B, Janc J.. (2006) Discovery of novel hydroxy pyrazole based factor IXa inhibitor., 16 (10): [PMID:16487703] [10.1016/j.bmcl.2006.01.123] |
Source
Source(1):