ID: ALA3198581
Chembl Id: CHEMBL3198581
PubChem CID: 5613214
Max Phase: Preclinical
Molecular Formula: C11H7BrN4O3S
Molecular Weight: 355.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(N/N=C\c1ccc([N+](=O)[O-])s1)c1cncc(Br)c1
Standard InChI: InChI=1S/C11H7BrN4O3S/c12-8-3-7(4-13-5-8)11(17)15-14-6-9-1-2-10(20-9)16(18)19/h1-6H,(H,15,17)/b14-6-
Standard InChI Key: YEDSXCJEAFAHKT-NSIKDUERSA-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: 355.17 | Molecular Weight (Monoisotopic): 353.9422 | AlogP: 2.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.49 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.41 | CX Basic pKa: 2.65 | CX LogP: 2.53 | CX LogD: 2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: -2.80 |
| 1. PubChem BioAssay data set, |
Source(1):
