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ID: ALA1349231
Max Phase: Preclinical
Molecular Formula: C19H19N3O3S2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
ID: ALA1349231
Max Phase: Preclinical
Molecular Formula: C19H19N3O3S2
Molecular Weight: 401.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCS(=O)(=O)N1Cc2ccccc2CC1C(=O)Nc1nc2ccccc2s1
Standard InChI: InChI=1S/C19H19N3O3S2/c1-2-27(24,25)22-12-14-8-4-3-7-13(14)11-16(22)18(23)21-19-20-15-9-5-6-10-17(15)26-19/h3-10,16H,2,11-12H2,1H3,(H,20,21,23)
Standard InChI Key: NFJAXZDABROSEY-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 |
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Molecular Weight: 401.51 | Molecular Weight (Monoisotopic): 401.0868 | AlogP: 3.01 | #Rotatable Bonds: 4 |
Polar Surface Area: 79.37 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 7.72 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 2.97 |
Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -2.09 |
1. PubChem BioAssay data set, |
Source(1):