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(4-methylpiperazin-1-yl)(4-(5-(pyridin-4-yl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl)phenyl)methanone
ID: ALA5268626
Chembl Id: CHEMBL5268626
Max Phase: Preclinical
Molecular Formula: C21H20N6OS
Molecular Weight: 404.50
Associated Items:
Names and Identifiers
Canonical SMILES: CN1CCN(C(=O)c2ccc(-c3nn4c(-c5ccncc5)cnc4s3)cc2)CC1
Standard InChI: InChI=1S/C21H20N6OS/c1-25-10-12-26(13-11-25)20(28)17-4-2-16(3-5-17)19-24-27-18(14-23-21(27)29-19)15-6-8-22-9-7-15/h2-9,14H,10-13H2,1H3
Standard InChI Key: WZILQEFHQBNHBB-UHFFFAOYSA-N
Associated Targets(Human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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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Calculated Properties
Molecular Weight: 404.50 | Molecular Weight (Monoisotopic): 404.1419 | AlogP: 2.91 | #Rotatable Bonds: 3 |
Polar Surface Area: 66.63 | Molecular Species: NEUTRAL | HBA: 7 | HBD: ┄ |
#RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 6.82 | CX LogP: 2.30 | CX LogD: 2.20 |
Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.81 |
References
1. Jin X, Qiu T, Xie J, Wei X, Wang X, Yu R, Proud C, Jiang T.. (2023) Using Imidazo[2,1-b][1,3,4]thiadiazol Skeleton to Design and Synthesize Novel MNK Inhibitors., 14 (1.0): [PMID:36655132] [10.1021/acsmedchemlett.2c00442] |