| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4637330
Max Phase: Preclinical
Molecular Formula: C18H17N5O
Molecular Weight: 319.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2ncnc(Nc3cccc(C(=N)N)c3)c2O)cc1
Standard InChI: InChI=1S/C18H17N5O/c1-11-5-7-12(8-6-11)15-16(24)18(22-10-21-15)23-14-4-2-3-13(9-14)17(19)20/h2-10,24H,1H3,(H3,19,20)(H,21,22,23)
Standard InChI Key: YHDKEZHJEWCOPI-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor IX 922 Activities
Coagulation factor X 9693 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 319.37 | Molecular Weight (Monoisotopic): 319.1433 | AlogP: 3.19 | #Rotatable Bonds: 4 |
| Polar Surface Area: 107.91 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.44 | CX Basic pKa: 11.59 | CX LogP: 3.42 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.85 |
References
| 1. Jayne CL, Andreani T, Chan TY, Chelliah MV, Clasby MC, Dwyer M, Eagen KA, Fried S, Greenlee WJ, Guo Z, Hawes B, Hruza A, Ingram R, Keertikar KM, Neelamkavil S, Reichert P, Xia Y, Chackalamannil S.. (2020) Discovery of hydroxy pyrimidine Factor IXa inhibitors., 30 (15): [PMID:32527459] [10.1016/j.bmcl.2020.127279] |
Source
Source(1):