ID: ALA2171981
Chembl Id: CHEMBL2171981
PubChem CID: 54771147
Max Phase: Preclinical
Molecular Formula: C20H18ClN3S
Molecular Weight: 367.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Clc1ccc(-c2nc3sc4ccccc4n3c2CN2CCCC2)cc1
Standard InChI: InChI=1S/C20H18ClN3S/c21-15-9-7-14(8-10-15)19-17(13-23-11-3-4-12-23)24-16-5-1-2-6-18(16)25-20(24)22-19/h1-2,5-10H,3-4,11-13H2
Standard InChI Key: BMCMZLQOKMKHOM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 367.91 | Molecular Weight (Monoisotopic): 367.0910 | AlogP: 5.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 20.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.50 | CX LogP: 4.82 | CX LogD: 3.69 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.87 |
| 1. Pushpavalli SN, Ramaiah MJ, Lavanya A, Ganesh AR, Kumbhare RM, Bhadra K, Bhadra U, Pal-Bhadra M.. (2012) Imidazo-benzothiazoles a potent microRNA modulator involved in cell proliferation., 22 (20): [PMID:22981648] [10.1016/j.bmcl.2012.08.058] |
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