ID: ALA1334484
Chembl Id: CHEMBL1334484
PubChem CID: 704725
Max Phase: Preclinical
Molecular Formula: C14H9N3O3
Molecular Weight: 267.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2oc(-c3ccco3)c(-c3ccco3)c12
Standard InChI: InChI=1S/C14H9N3O3/c15-13-11-10(8-3-1-5-18-8)12(9-4-2-6-19-9)20-14(11)17-7-16-13/h1-7H,(H2,15,16,17)
Standard InChI Key: BULYVHRMSTYGKN-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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Molecular Weight: 267.24 | Molecular Weight (Monoisotopic): 267.0644 | AlogP: 3.33 | #Rotatable Bonds: 2 |
| Polar Surface Area: 91.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.06 | CX LogP: 1.68 | CX LogD: 1.68 |
| Aromatic Rings: 4 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -0.64 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
