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ID: ALA4228008
Max Phase: Preclinical
Molecular Formula: C22H28N2OS
Molecular Weight: 368.55
Molecule Type: Small molecule
Associated Items:
ID: ALA4228008
Max Phase: Preclinical
Molecular Formula: C22H28N2OS
Molecular Weight: 368.55
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CCC1CCCCC1)Nc1ncc(Cc2cccc3c2CCC3)s1
Standard InChI: InChI=1S/C22H28N2OS/c25-21(13-12-16-6-2-1-3-7-16)24-22-23-15-19(26-22)14-18-10-4-8-17-9-5-11-20(17)18/h4,8,10,15-16H,1-3,5-7,9,11-14H2,(H,23,24,25)
Standard InChI Key: XNRYWMUDNUDMSN-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: 368.55 | Molecular Weight (Monoisotopic): 368.1922 | AlogP: 5.52 | #Rotatable Bonds: 6 |
Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 8.05 | CX Basic pKa: 0.22 | CX LogP: 6.53 | CX LogD: 6.45 |
Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -1.18 |
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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