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ID: ALA204589
Max Phase: Preclinical
Molecular Formula: C18H18N6
Molecular Weight: 318.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc2nc(Cc3nc4cc(C(=N)N)ccc4[nH]3)[nH]c2cc1C
Standard InChI: InChI=1S/C18H18N6/c1-9-5-13-14(6-10(9)2)23-17(22-13)8-16-21-12-4-3-11(18(19)20)7-15(12)24-16/h3-7H,8H2,1-2H3,(H3,19,20)(H,21,24)(H,22,23)
Standard InChI Key: XTWXXJUWEIZRBH-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor X 9693 Activities
Thrombin and coagulation factor X 145 Activities
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Coagulation factor VII and X 116 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: 318.38 | Molecular Weight (Monoisotopic): 318.1593 | AlogP: 2.93 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.23 | Molecular Species: BASE | HBA: 3 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.61 | CX Basic pKa: 10.73 | CX LogP: 2.52 | CX LogD: 0.43 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.34 | Np Likeness Score: -0.93 |
References
| 1. Young WB, Sprengeler P, Shrader WD, Li Y, Rai R, Verner E, Jenkins T, Fatheree P, Kolesnikov A, Janc JW, Cregar L, Elrod K, Katz B.. (2006) Generation of potent coagulation protease inhibitors utilizing zinc-mediated chelation., 16 (3): [PMID:16257204] [10.1016/j.bmcl.2005.10.023] |
Source
Source(1):