ID: ALA4225112
Chembl Id: CHEMBL4225112
PubChem CID: 145970118
Max Phase: Preclinical
Molecular Formula: C18H24N2O
Molecular Weight: 284.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc(Cc2cnc(NCCC3CCCCC3)o2)cc1
Standard InChI: InChI=1S/C18H24N2O/c1-3-7-15(8-4-1)11-12-19-18-20-14-17(21-18)13-16-9-5-2-6-10-16/h2,5-6,9-10,14-15H,1,3-4,7-8,11-13H2,(H,19,20)
Standard InChI Key: ABXJHLCQNKNPSJ-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: 284.40 | Molecular Weight (Monoisotopic): 284.1889 | AlogP: 4.65 | #Rotatable Bonds: 6 |
| 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: ┄ | CX Basic pKa: 2.02 | CX LogP: 4.41 | CX LogD: 4.41 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.84 | Np Likeness Score: -0.27 |
| 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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