ID: ALA3612125
Chembl Id: CHEMBL3612125
PubChem CID: 122187960
Max Phase: Preclinical
Molecular Formula: C26H19ClN4O4
Molecular Weight: 486.92
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(Cl)cc2)c1
Standard InChI: InChI=1S/C26H19ClN4O4/c27-19-9-4-16(5-10-19)26(35)30-22-15-18(24(28)33)8-13-21(22)29-25(34)17-6-11-20(12-7-17)31-14-2-1-3-23(31)32/h1-15H,(H2,28,33)(H,29,34)(H,30,35)
Standard InChI Key: MTODYOPHGSFTGW-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 486.92 | Molecular Weight (Monoisotopic): 486.1095 | AlogP: 4.09 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.92 | CX Basic pKa: ┄ | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.38 | Np Likeness Score: -1.40 |
| 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] |
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