| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4289939
Max Phase: Preclinical
Molecular Formula: C22H17N5O3S
Molecular Weight: 431.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cccc(NC(=S)NNc2nc3ccccc3c(=O)n2-c2ccccc2)c1
Standard InChI: InChI=1S/C22H17N5O3S/c28-19-17-11-4-5-12-18(17)24-21(27(19)16-9-2-1-3-10-16)25-26-22(31)23-15-8-6-7-14(13-15)20(29)30/h1-13H,(H,24,25)(H,29,30)(H2,23,26,31)
Standard InChI Key: LGMNRQXZUGFDEY-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: 431.48 | Molecular Weight (Monoisotopic): 431.1052 | AlogP: 3.40 | #Rotatable Bonds: 5 |
| Polar Surface Area: 108.28 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 2.64 | CX LogP: 4.10 | CX LogD: 1.11 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.28 | Np Likeness Score: -1.51 |
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):