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ID: ALA1424580
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O3S2
Molecular Weight: 397.91
Molecule Type: Small molecule
Associated Items:
ID: ALA1424580
Max Phase: Preclinical
Molecular Formula: C16H16ClN3O3S2
Molecular Weight: 397.91
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(CSc1ccsc1[N+](=O)[O-])N1CCN(c2ccc(Cl)cc2)CC1
Standard InChI: InChI=1S/C16H16ClN3O3S2/c17-12-1-3-13(4-2-12)18-6-8-19(9-7-18)15(21)11-25-14-5-10-24-16(14)20(22)23/h1-5,10H,6-9,11H2
Standard InChI Key: OKIKEBZNSQVXEJ-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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Molecular Weight: 397.91 | Molecular Weight (Monoisotopic): 397.0322 | AlogP: 3.75 | #Rotatable Bonds: 5 |
Polar Surface Area: 66.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: 2.69 | CX LogP: 3.64 | CX LogD: 3.64 |
Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.44 | Np Likeness Score: -2.33 |
1. PubChem BioAssay data set, |
Source(1):