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ID: ALA104279
Max Phase: Preclinical
Molecular Formula: C18H15N3O3S
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
ID: ALA104279
Max Phase: Preclinical
Molecular Formula: C18H15N3O3S
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1cc(/C=C2\C(=O)Nc3ccc(S(N)(=O)=O)cc32)c2ccccc21
Standard InChI: InChI=1S/C18H15N3O3S/c1-21-10-11(13-4-2-3-5-17(13)21)8-15-14-9-12(25(19,23)24)6-7-16(14)20-18(15)22/h2-10H,1H3,(H,20,22)(H2,19,23,24)/b15-8-
Standard InChI Key: MLKHXLFEYOOYEY-NVNXTCNLSA-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: 353.40 | Molecular Weight (Monoisotopic): 353.0834 | AlogP: 2.32 | #Rotatable Bonds: 2 |
Polar Surface Area: 94.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
#RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: 10.05 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.24 |
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