| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3612132
Max Phase: Preclinical
Molecular Formula: C26H18Cl2N4O4
Molecular Weight: 521.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)c(Cl)c2)c1
Standard InChI: InChI=1S/C26H18Cl2N4O4/c27-19-10-6-17(13-20(19)28)26(36)31-22-14-16(24(29)34)7-11-21(22)30-25(35)15-4-8-18(9-5-15)32-12-2-1-3-23(32)33/h1-14H,(H2,29,34)(H,30,35)(H,31,36)
Standard InChI Key: FNCSYBJEPMIBLB-UHFFFAOYSA-N
Associated Targets(Human)
Coagulation factor X 9693 Activities
Associated Targets(non-human)
Coagulation factor X 318 Activities
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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: 521.36 | Molecular Weight (Monoisotopic): 520.0705 | AlogP: 4.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.71 | CX Basic pKa: | CX LogP: 4.14 | CX LogD: 4.14 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.34 | Np Likeness Score: -1.52 |
References
| 1. Yang J, Su G, Ren Y, Chen Y.. (2015) Synthesis of 3,4-diaminobenzoyl derivatives as factor Xa inhibitors., 101 [PMID:26114810] [10.1016/j.ejmech.2015.06.012] |
Source
Source(1):