ID: ALA1598769
Chembl Id: CHEMBL1598769
Cas Number: 892853-67-7
PubChem CID: 5310447
Max Phase: Preclinical
Molecular Formula: C13H10N2O5S
Molecular Weight: 306.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1nc2cc3c(cc2s1)OCO3)C1=COCCO1
Standard InChI: InChI=1S/C13H10N2O5S/c16-12(10-5-17-1-2-18-10)15-13-14-7-3-8-9(20-6-19-8)4-11(7)21-13/h3-5H,1-2,6H2,(H,14,15,16)
Standard InChI Key: ZLBALECABDZFAP-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: 306.30 | Molecular Weight (Monoisotopic): 306.0310 | AlogP: 1.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.91 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.49 | CX Basic pKa: ┄ | CX LogP: 1.36 | CX LogD: 1.12 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.91 | Np Likeness Score: -1.93 |
| 1. PubChem BioAssay data set, |
Source(1):
