ID: ALA218226
Chembl Id: CHEMBL218226
PubChem CID: 44418282
Max Phase: Preclinical
Molecular Formula: C20H20N4O6
Molecular Weight: 412.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCNC(=O)c1cc(C(=O)Nc2ccc3c(c2)CNCC3)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C20H20N4O6/c25-18(26)4-6-22-19(27)13-7-14(10-17(9-13)24(29)30)20(28)23-16-2-1-12-3-5-21-11-15(12)8-16/h1-2,7-10,21H,3-6,11H2,(H,22,27)(H,23,28)(H,25,26)
Standard InChI Key: VGPKJRDGGNBIGH-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 412.40 | Molecular Weight (Monoisotopic): 412.1383 | AlogP: 1.70 | #Rotatable Bonds: 7 |
| 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: 2.98 | CX Basic pKa: 8.62 | CX LogP: -1.08 | CX LogD: -1.10 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.15 |
| 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] |
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