ID: ALA218200
Chembl Id: CHEMBL218200
PubChem CID: 44418283
Max Phase: Preclinical
Molecular Formula: C26H24N4O6
Molecular Weight: 488.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CC(NC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1)c1ccccc1
Standard InChI: InChI=1S/C26H24N4O6/c31-24(32)14-23(17-4-2-1-3-5-17)29-26(34)19-10-18(12-22(13-19)30(35)36)25(33)28-21-7-6-16-8-9-27-15-20(16)11-21/h1-7,10-13,23,27H,8-9,14-15H2,(H,28,33)(H,29,34)(H,31,32)
Standard InChI Key: JCOVTLVBRHTAIH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 488.50 | Molecular Weight (Monoisotopic): 488.1696 | AlogP: 3.44 | #Rotatable Bonds: 8 |
| Polar Surface Area: 150.67 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.33 | CX Basic pKa: 8.62 | CX LogP: 0.70 | CX LogD: 0.68 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: -1.00 |
| 1. Malovichko OL, Petrus AS, Krysko AA, Kabanova TA, Andronati SA, Karaseva TL, Kiriyak AV.. (2006) Derivatives of 7-amino-1,2,3,4-tetrahydroisoquinoline and isophthalic acids as novel fibrinogen receptor antagonists., 16 (20): [PMID:16919941] [10.1016/j.bmcl.2006.07.090] |
Source(1):
