| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA398312
Max Phase: Preclinical
Molecular Formula: C24H20N8O2
Molecular Weight: 452.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1C(=O)[C@H](NC(=O)Nc2cccc(-c3nnn[nH]3)c2)N=C(c2ccccc2)c2ccccc21
Standard InChI: InChI=1S/C24H20N8O2/c1-32-19-13-6-5-12-18(19)20(15-8-3-2-4-9-15)26-22(23(32)33)27-24(34)25-17-11-7-10-16(14-17)21-28-30-31-29-21/h2-14,22H,1H3,(H2,25,27,34)(H,28,29,30,31)/t22-/m0/s1
Standard InChI Key: CAXKLUBUODFNJX-QFIPXVFZSA-N
Associated Targets(non-human)
Cholecystokinin B receptor 729 Activities
Cholecystokinin A receptor 976 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 452.48 | Molecular Weight (Monoisotopic): 452.1709 | AlogP: 2.83 | #Rotatable Bonds: 4 |
| Polar Surface Area: 128.26 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.28 | CX Basic pKa: 0.67 | CX LogP: 3.08 | CX LogD: 1.48 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.44 | Np Likeness Score: -1.10 |
References
| 1. Low CM, Vinter JG.. (2008) Rationalizing the activities of diverse cholecystokinin 2 receptor antagonists using molecular field points., 51 (3): [PMID:18201065] [10.1021/jm070880t] |
Source
Source(1):