| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA214351
Max Phase: Preclinical
Molecular Formula: C28H31N5O3
Molecular Weight: 485.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCCC(=O)NCc1ccc(O)c(-c2cccc(-c3cc4cc(C(=N)N)ccc4[nH]3)c2O)c1
Standard InChI: InChI=1S/C28H31N5O3/c1-33(2)12-4-7-26(35)31-16-17-8-11-25(34)22(13-17)20-5-3-6-21(27(20)36)24-15-19-14-18(28(29)30)9-10-23(19)32-24/h3,5-6,8-11,13-15,32,34,36H,4,7,12,16H2,1-2H3,(H3,29,30)(H,31,35)
Standard InChI Key: JIVHSZRMMVAHPL-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor VII and X 116 Activities
Thrombin and coagulation factor VII 175 Activities
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Coagulation factor VII/tissue factor 740 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Coagulation factor VII 948 Activities
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Associated Targets(non-human)
Rattus norvegicus 775804 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: 485.59 | Molecular Weight (Monoisotopic): 485.2427 | AlogP: 4.16 | #Rotatable Bonds: 9 |
| Polar Surface Area: 138.46 | Molecular Species: BASE | HBA: 5 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 8.71 | CX Basic pKa: 11.22 | CX LogP: 2.45 | CX LogD: -0.88 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.16 | Np Likeness Score: -0.31 |
References
| 1. Vijaykumar D, Rai R, Shaghafi M, Ton T, Torkelson S, Leahy EM, Riggs JR, Hu H, Sprengeler PA, Shrader WD, O'Bryan C, Cabuslay R, Sanford E, Gjerstadt E, Liu L, Sukbuntherng J, Young WB.. (2006) Efforts toward oral bioavailability in factor VIIa inhibitors., 16 (14): [PMID:16650987] [10.1016/j.bmcl.2006.04.018] |
Source
Source(1):