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SID24796945
ID: ALA1447554
Chembl Id: CHEMBL1447554
Cas Number: 340220-07-7
PubChem CID: 739121
Max Phase: Preclinical
Molecular Formula: C12H12N2OS
Molecular Weight: 232.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: COc1ccc2c(c1)-c1nc(N)sc1CC2
Standard InChI: InChI=1S/C12H12N2OS/c1-15-8-4-2-7-3-5-10-11(9(7)6-8)14-12(13)16-10/h2,4,6H,3,5H2,1H3,(H2,13,14)
Standard InChI Key: VJJQBKMQAKBKDC-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 232.31 | Molecular Weight (Monoisotopic): 232.0670 | AlogP: 2.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 48.14 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.50 | CX LogP: 3.06 | CX LogD: 3.06 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.82 | Np Likeness Score: -0.98 |
References
| 1. PubChem BioAssay data set, |
| 2. Bhat S, Shim JS, Liu JO.. (2013) Tricyclic thiazoles are a new class of angiogenesis inhibitors., 23 (9): [PMID:23518276] [10.1016/j.bmcl.2013.02.067] |
