ID: ALA2144146
Chembl Id: CHEMBL2144146
PubChem CID: 5298233
Max Phase: Preclinical
Molecular Formula: C14H15N3O3
Molecular Weight: 273.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(OCCNc2ncccc2[N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H15N3O3/c1-11-4-2-5-12(10-11)20-9-8-16-14-13(17(18)19)6-3-7-15-14/h2-7,10H,8-9H2,1H3,(H,15,16)
Standard InChI Key: OXUPMOUUVLYCOI-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: 273.29 | Molecular Weight (Monoisotopic): 273.1113 | AlogP: 2.79 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.20 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.50 | Np Likeness Score: -1.90 |
| 1. PubChem BioAssay data set, |
Source(1):
