ID: ALA3612127
Chembl Id: CHEMBL3612127
PubChem CID: 122187962
Max Phase: Preclinical
Molecular Formula: C27H21N5O5
Molecular Weight: 495.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC(=O)c1ccc(NC(=O)c2ccc(-n3ccccc3=O)cc2)c(NC(=O)c2ccc(NC=O)cc2)c1
Standard InChI: InChI=1S/C27H21N5O5/c28-25(35)19-8-13-22(23(15-19)31-27(37)17-4-9-20(10-5-17)29-16-33)30-26(36)18-6-11-21(12-7-18)32-14-2-1-3-24(32)34/h1-16H,(H2,28,35)(H,29,33)(H,30,36)(H,31,37)
Standard InChI Key: YFXAIFXYAIRGDZ-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: 495.50 | Molecular Weight (Monoisotopic): 495.1543 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| Polar Surface Area: 152.39 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.84 | CX Basic pKa: ┄ | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.28 | Np Likeness Score: -1.23 |
| 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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