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ID: ALA2002308
Max Phase: Preclinical
Molecular Formula: C16H15N3O5S2
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
ID: ALA2002308
Max Phase: Preclinical
Molecular Formula: C16H15N3O5S2
Molecular Weight: 393.45
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1nc2scc(C)n2c(=O)c1S(=O)(=O)Nc1ccc2c(c1)OCCO2
Standard InChI: InChI=1S/C16H15N3O5S2/c1-9-8-25-16-17-10(2)14(15(20)19(9)16)26(21,22)18-11-3-4-12-13(7-11)24-6-5-23-12/h3-4,7-8,18H,5-6H2,1-2H3
Standard InChI Key: LCMTZOCESLLVDA-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: 393.45 | Molecular Weight (Monoisotopic): 393.0453 | AlogP: 1.94 | #Rotatable Bonds: 3 |
Polar Surface Area: 99.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 6.97 | CX Basic pKa: | CX LogP: 1.35 | CX LogD: 0.90 |
Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.73 | Np Likeness Score: -2.04 |
1. PubChem BioAssay data set, |
Source(1):