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SID24841167
ID: ALA1423731
Chembl Id: CHEMBL1423731
Cas Number: 300814-83-9
PubChem CID: 3372644
Max Phase: Preclinical
Molecular Formula: C12H10N4O5
Molecular Weight: 290.24
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1NC(=O)C(=NNc2ccc3c(c2)OCCO3)C(=O)N1
Standard InChI: InChI=1S/C12H10N4O5/c17-10-9(11(18)14-12(19)13-10)16-15-6-1-2-7-8(5-6)21-4-3-20-7/h1-2,5,15H,3-4H2,(H2,13,14,17,18,19)
Standard InChI Key: SXZFSLFVXURLQG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
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 |
Calculated Properties
Molecular Weight: 290.24 | Molecular Weight (Monoisotopic): 290.0651 | AlogP: -0.41 | #Rotatable Bonds: 2 |
Polar Surface Area: 118.12 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 5.34 | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: -1.24 |
Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.64 | Np Likeness Score: -1.13 |
References
1. PubChem BioAssay data set, |