ID: ALA4227922
Chembl Id: CHEMBL4227922
PubChem CID: 145969102
Max Phase: Preclinical
Molecular Formula: C16H20N2O
Molecular Weight: 256.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Cc2cnc(NC3CCCCC3)o2)cc1
Standard InChI: InChI=1S/C16H20N2O/c1-3-7-13(8-4-1)11-15-12-17-16(19-15)18-14-9-5-2-6-10-14/h1,3-4,7-8,12,14H,2,5-6,9-11H2,(H,17,18)
Standard InChI Key: ZPKPOWMQIYNTOD-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 256.35 | Molecular Weight (Monoisotopic): 256.1576 | AlogP: 4.01 | #Rotatable Bonds: 4 |
| Polar Surface Area: 38.06 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.70 | CX Basic pKa: 2.00 | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.90 | Np Likeness Score: -0.32 |
| 1. Ishita K, Stefanopoulos S, Khalil A, Cheng X, Tjarks W, Rappleye CA.. (2018) Synthesis and biological evaluation of aminothiazoles against Histoplasma capsulatum and Cryptococcus neoformans., 26 (9): [PMID:29580849] [10.1016/j.bmc.2018.01.024] |
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