ID: ALA3673119
Chembl Id: CHEMBL3673119
PubChem CID: 71060008
Max Phase: Preclinical
Molecular Formula: C29H23ClF2N2O3
Molecular Weight: 520.96
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(F)cc3)cc2)cc1F
Standard InChI: InChI=1S/C29H23ClF2N2O3/c30-22-7-1-21(17-34-24-10-4-19(5-11-24)18-2-8-23(31)9-3-18)26(16-22)20-6-12-25(27(32)15-20)29(37)33-14-13-28(35)36/h1-12,15-16,34H,13-14,17H2,(H,33,37)(H,35,36)
Standard InChI Key: HGTKQJOPKUDBHW-UHFFFAOYSA-N
| 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: 520.96 | Molecular Weight (Monoisotopic): 520.1365 | AlogP: 6.77 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.16 | CX Basic pKa: 3.53 | CX LogP: 5.64 | CX LogD: 2.97 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.23 | Np Likeness Score: -1.14 |
| 1. (2015) Biphenyl derivatives useful as glucagon receptor antagonists, |
Source(1):
