ID: ALA219051
Chembl Id: CHEMBL219051
PubChem CID: 44418285
Max Phase: Preclinical
Molecular Formula: C27H26N4O7
Molecular Weight: 518.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(CC(=O)O)NC(=O)c2cc(C(=O)Nc3ccc4c(c3)CNCC4)cc([N+](=O)[O-])c2)cc1
Standard InChI: InChI=1S/C27H26N4O7/c1-38-23-6-3-17(4-7-23)24(14-25(32)33)30-27(35)19-10-18(12-22(13-19)31(36)37)26(34)29-21-5-2-16-8-9-28-15-20(16)11-21/h2-7,10-13,24,28H,8-9,14-15H2,1H3,(H,29,34)(H,30,35)(H,32,33)
Standard InChI Key: FWTBEVQUAGZEME-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 |
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| Molecular Weight: 518.53 | Molecular Weight (Monoisotopic): 518.1801 | AlogP: 3.45 | #Rotatable Bonds: 9 |
| Polar Surface Area: 159.90 | Molecular Species: ZWITTERION | HBA: 7 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.26 | CX Basic pKa: 8.62 | CX LogP: 0.55 | CX LogD: 0.52 |
| Aromatic Rings: 3 | Heavy Atoms: 38 | QED Weighted: 0.25 | Np Likeness Score: -0.94 |
| 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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