ID: ALA1560341
Chembl Id: CHEMBL1560341
PubChem CID: 774017
Max Phase: Preclinical
Molecular Formula: C10H6BrN3O4
Molecular Weight: 312.08
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(Nc1ccc(Br)cn1)c1ccc([N+](=O)[O-])o1
Standard InChI: InChI=1S/C10H6BrN3O4/c11-6-1-3-8(12-5-6)13-10(15)7-2-4-9(18-7)14(16)17/h1-5H,(H,12,13,15)
Standard InChI Key: IWEUGKPFSBXXAK-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: 312.08 | Molecular Weight (Monoisotopic): 310.9542 | AlogP: 2.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.86 | CX Basic pKa: 1.69 | CX LogP: 2.30 | CX LogD: 2.30 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.69 | Np Likeness Score: -2.36 |
| 1. PubChem BioAssay data set, |
Source(1):
