ID: ALA89143
Max Phase: Preclinical
Molecular Formula: C27H27N5O2
Molecular Weight: 453.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)c(C(C)=O)c2)c2c(n1)CCCC2
Standard InChI: InChI=1S/C27H27N5O2/c1-3-19-15-26(23-10-6-7-11-25(23)28-19)34-16-18-12-13-21(24(14-18)17(2)33)20-8-4-5-9-22(20)27-29-31-32-30-27/h4-5,8-9,12-15H,3,6-7,10-11,16H2,1-2H3,(H,29,30,31,32)
Standard InChI Key: FJZQPOHKUMBTTB-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 453.55 | Molecular Weight (Monoisotopic): 453.2165 | AlogP: 5.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 93.65 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 7.90 | CX LogP: 3.57 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.39 | Np Likeness Score: -0.79 |
| 1. Thomas AP, Roberts DA, Thomason DA. (1994) The synthesis and biological activity of tetrahydroquinoline angiotensin II antagonists containing a substituted biphenyltetrazole group, 4 (21): [10.1016/S0960-894X(01)80295-X] |
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