ID: ALA3673116
Chembl Id: CHEMBL3673116
PubChem CID: 71059848
Max Phase: Preclinical
Molecular Formula: C30H27ClN2O3
Molecular Weight: 499.01
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C(=O)NCCC(=O)O)ccc1-c1ccccc1CNc1ccc(-c2ccc(Cl)cc2)cc1
Standard InChI: InChI=1S/C30H27ClN2O3/c1-20-18-23(30(36)32-17-16-29(34)35)10-15-27(20)28-5-3-2-4-24(28)19-33-26-13-8-22(9-14-26)21-6-11-25(31)12-7-21/h2-15,18,33H,16-17,19H2,1H3,(H,32,36)(H,34,35)
Standard InChI Key: DBZWPDTZPGDXRT-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: 499.01 | Molecular Weight (Monoisotopic): 498.1710 | AlogP: 6.80 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.43 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.47 | CX Basic pKa: 3.62 | CX LogP: 6.05 | CX LogD: 3.48 |
| Aromatic Rings: 4 | Heavy Atoms: 36 | QED Weighted: 0.24 | Np Likeness Score: -0.91 |
| 1. (2015) Biphenyl derivatives useful as glucagon receptor antagonists, |
Source(1):
