| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4287572
Max Phase: Preclinical
Molecular Formula: C23H20ClN5O2S
Molecular Weight: 465.97
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(-n2c(NNC(=S)Nc3ccc(Cl)cc3)nc3ccccc3c2=O)cc1
Standard InChI: InChI=1S/C23H20ClN5O2S/c1-2-31-18-13-11-17(12-14-18)29-21(30)19-5-3-4-6-20(19)26-22(29)27-28-23(32)25-16-9-7-15(24)8-10-16/h3-14H,2H2,1H3,(H,26,27)(H2,25,28,32)
Standard InChI Key: ZBONIVZPFCSNFB-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: 465.97 | Molecular Weight (Monoisotopic): 465.1026 | AlogP: 4.75 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.21 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 2.69 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: -1.83 |
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):