ID: ALA1393951
Chembl Id: CHEMBL1393951
Cas Number: 28997-31-1
PubChem CID: 120116
Max Phase: Preclinical
Molecular Formula: C14H12N4O4
Molecular Weight: 300.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ncc([N+](=O)[O-])n1CCN1C(=O)c2ccccc2C1=O
Standard InChI: InChI=1S/C14H12N4O4/c1-9-15-8-12(18(21)22)16(9)6-7-17-13(19)10-4-2-3-5-11(10)14(17)20/h2-5,8H,6-7H2,1H3
Standard InChI Key: JIYZWSLKPBBNTE-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: 300.27 | Molecular Weight (Monoisotopic): 300.0859 | AlogP: 1.40 | #Rotatable Bonds: 4 |
| Polar Surface Area: 98.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 3.28 | CX LogP: 0.98 | CX LogD: 0.98 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.48 | Np Likeness Score: -1.48 |
| 1. PubChem BioAssay data set, |
Source(1):
