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ID: ALA1601364
Max Phase: Preclinical
Molecular Formula: C15H12N2O3S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
ID: ALA1601364
Max Phase: Preclinical
Molecular Formula: C15H12N2O3S
Molecular Weight: 300.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cn1c(C(=O)Nc2ccc3c(c2)OCO3)cc2sccc21
Standard InChI: InChI=1S/C15H12N2O3S/c1-17-10-4-5-21-14(10)7-11(17)15(18)16-9-2-3-12-13(6-9)20-8-19-12/h2-7H,8H2,1H3,(H,16,18)
Standard InChI Key: KKJIECGDFVUIQK-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: 300.34 | Molecular Weight (Monoisotopic): 300.0569 | AlogP: 3.22 | #Rotatable Bonds: 2 |
Polar Surface Area: 52.49 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
#RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.82 | CX LogD: 2.82 |
Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.79 | Np Likeness Score: -1.88 |
1. PubChem BioAssay data set, |
Source(1):