ID: ALA1446802
Chembl Id: CHEMBL1446802
PubChem CID: 666881
Max Phase: Preclinical
Molecular Formula: C14H14N6O4
Molecular Weight: 330.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1c(C(=O)c2no[n+]([O-])c2C(=O)c2cnn(C)c2C)cnn1C
Standard InChI: InChI=1S/C14H14N6O4/c1-7-9(5-15-18(7)3)13(21)11-12(20(23)24-17-11)14(22)10-6-16-19(4)8(10)2/h5-6H,1-4H3
Standard InChI Key: DOHFCELXUGKQMJ-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: 330.30 | Molecular Weight (Monoisotopic): 330.1077 | AlogP: -0.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.75 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.05 | CX LogP: -2.06 | CX LogD: -2.06 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.48 | Np Likeness Score: -0.99 |
| 1. PubChem BioAssay data set, |
Source(1):
