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(+/-)-5-((1H-indol-3-yl)methyl)-2-aminothiazol-4(5H)-one
ID: ALA3247545
Chembl Id: CHEMBL3247545
PubChem CID: 137630853
Max Phase: Preclinical
Molecular Formula: C12H11N3OS
Molecular Weight: 245.31
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: NC1=NC(=O)C(Cc2c[nH]c3ccccc23)S1
Standard InChI: InChI=1S/C12H11N3OS/c13-12-15-11(16)10(17-12)5-7-6-14-9-4-2-1-3-8(7)9/h1-4,6,10,14H,5H2,(H2,13,15,16)
Standard InChI Key: NSVOZCAFYSKQGF-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 |
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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: 245.31 | Molecular Weight (Monoisotopic): 245.0623 | AlogP: 1.67 | #Rotatable Bonds: 2 |
Polar Surface Area: 71.24 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 5.83 | CX Basic pKa: 0.90 | CX LogP: 1.66 | CX LogD: 0.47 |
Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.84 | Np Likeness Score: -0.50 |
References
1. Harnden MR, Bailey S, Boyd MR, Taylor DR, Wright ND.. (1978) Thiazolinone analogues of indolmycin with antiviral and antibacterial activity., 21 (1): [PMID:619151] [10.1021/jm00199a015] |