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ID: ALA4279570
Max Phase: Preclinical
Molecular Formula: C22H14BrN5O2
Molecular Weight: 460.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Nc2ccccc2/C1=N/Nc1nc2ccccc2c(=O)n1-c1cccc(Br)c1
Standard InChI: InChI=1S/C22H14BrN5O2/c23-13-6-5-7-14(12-13)28-21(30)16-9-2-4-11-18(16)25-22(28)27-26-19-15-8-1-3-10-17(15)24-20(19)29/h1-12H,(H,25,27)(H,24,26,29)
Standard InChI Key: AHRIIIZUGOVNIN-UHFFFAOYSA-N
Associated Targets(Human)
MIA PaCa-2 5949 Activities
Associated Targets(non-human)
Cholecystokinin B receptor 729 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cholecystokinin B receptor 792 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 460.29 | Molecular Weight (Monoisotopic): 459.0331 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 88.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.93 | CX Basic pKa: 2.54 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -1.24 |
References
| 1. Kumari S, Chowdhury J, Sikka M, Verma P, Jha P, Mishra AK, Saluja D, Chopra M.. (2017) Identification of potent cholecystokinin-B receptor antagonists: synthesis, molecular modeling and anti-cancer activity against pancreatic cancer cells., 8 (7): [PMID:30108868] [10.1039/C7MD00171A] |
Source
Source(1):