ID: ALA3673120
Chembl Id: CHEMBL3673120
PubChem CID: 71059911
Max Phase: Preclinical
Molecular Formula: C29H22Cl3FN2O3
Molecular Weight: 571.86
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1F
Standard InChI: InChI=1S/C29H22Cl3FN2O3/c30-20-5-1-19(16-35-22-7-2-17(3-8-22)23-10-6-21(31)15-26(23)32)25(14-20)18-4-9-24(27(33)13-18)29(38)34-12-11-28(36)37/h1-10,13-15,35H,11-12,16H2,(H,34,38)(H,36,37)
Standard InChI Key: LTLVAFQDLQFBPX-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: 571.86 | Molecular Weight (Monoisotopic): 570.0680 | AlogP: 7.94 | #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: 4.10 | CX Basic pKa: 3.39 | CX LogP: 6.77 | CX LogD: 4.03 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.19 | Np Likeness Score: -1.08 |
| 1. (2015) Biphenyl derivatives useful as glucagon receptor antagonists, |
Source(1):
