| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4283467
Max Phase: Preclinical
Molecular Formula: C23H17N5O2
Molecular Weight: 395.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2c(N/N=C3\C(=O)Nc4ccccc43)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C23H17N5O2/c1-14-10-12-15(13-11-14)28-22(30)17-7-3-5-9-19(17)25-23(28)27-26-20-16-6-2-4-8-18(16)24-21(20)29/h2-13H,1H3,(H,25,27)(H,24,26,29)
Standard InChI Key: XLIHYPJCDHDNFW-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: 395.42 | Molecular Weight (Monoisotopic): 395.1382 | AlogP: 3.46 | #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: 2.76 | CX LogP: 4.36 | CX LogD: 4.36 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.52 | Np Likeness Score: -1.14 |
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):