ID: ALA2004847
Chembl Id: CHEMBL2004847
PubChem CID: 6899614
Max Phase: Preclinical
Molecular Formula: C14H11N3O5
Molecular Weight: 301.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(N/N=C/C=C/c2ccc([N+](=O)[O-])o2)cc1
Standard InChI: InChI=1S/C14H11N3O5/c18-14(19)10-3-5-11(6-4-10)16-15-9-1-2-12-7-8-13(22-12)17(20)21/h1-9,16H,(H,18,19)/b2-1+,15-9+
Standard InChI Key: JBJXFVMXTOQXQK-WBTNUNKFSA-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: 301.26 | Molecular Weight (Monoisotopic): 301.0699 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 117.97 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.74 | CX Basic pKa: 4.10 | CX LogP: 2.27 | CX LogD: 0.07 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.20 |
| 1. PubChem BioAssay data set, |
Source(1):
