ID: ALA89614
Max Phase: Preclinical
Molecular Formula: C26H27N5O
Molecular Weight: 425.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1cc(OCc2ccc(-c3ccc(C)cc3-c3nn[nH]n3)cc2)c2c(n1)CCCC2
Standard InChI: InChI=1S/C26H27N5O/c1-3-20-15-25(22-6-4-5-7-24(22)27-20)32-16-18-9-11-19(12-10-18)21-13-8-17(2)14-23(21)26-28-30-31-29-26/h8-15H,3-7,16H2,1-2H3,(H,28,29,30,31)
Standard InChI Key: YCHCSDRQYNIEBW-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: 425.54 | Molecular Weight (Monoisotopic): 425.2216 | AlogP: 5.26 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.84 | CX Basic pKa: 7.90 | CX LogP: 4.60 | CX LogD: 4.69 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -0.82 |
| 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] |
Source(1):
