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ID: ALA4546866
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Molecule Type: Unknown
Associated Items:
ID: ALA4546866
Max Phase: Preclinical
Molecular Formula: C18H21N5O2S
Molecular Weight: 371.47
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCc1nnsc1CO/N=C/c1c(C)nn(C)c1Oc1ccc(C)cc1
Standard InChI: InChI=1S/C18H21N5O2S/c1-5-16-17(26-22-20-16)11-24-19-10-15-13(3)21-23(4)18(15)25-14-8-6-12(2)7-9-14/h6-10H,5,11H2,1-4H3/b19-10+
Standard InChI Key: KXXPQBBZMYKXPW-VXLYETTFSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Unknown | 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: 371.47 | Molecular Weight (Monoisotopic): 371.1416 | AlogP: 3.79 | #Rotatable Bonds: 7 |
Polar Surface Area: 74.42 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.57 | CX LogP: 4.01 | CX LogD: 4.01 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.70 |
1. Dai H, Ge S, Li G, Chen J, Shi Y, Ye L, Ling Y.. (2016) Synthesis and bioactivities of novel pyrazole oxime derivatives containing a 1,2,3-thiadiazole moiety., 26 (18): [PMID:27503679] [10.1016/j.bmcl.2016.07.068] |
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