ID: ALA1364221
Chembl Id: CHEMBL1364221
PubChem CID: 2836594
Max Phase: Preclinical
Molecular Formula: C13H7ClN4O5
Molecular Weight: 334.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1ccc(Nc2cc(Cl)c3nonc3c2[N+](=O)[O-])cc1
Standard InChI: InChI=1S/C13H7ClN4O5/c14-8-5-9(12(18(21)22)11-10(8)16-23-17-11)15-7-3-1-6(2-4-7)13(19)20/h1-5,15H,(H,19,20)
Standard InChI Key: DENOBPZNKHUPRW-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: 334.68 | Molecular Weight (Monoisotopic): 334.0105 | AlogP: 3.23 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.39 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 4.64 | CX Basic pKa: ┄ | CX LogP: 4.26 | CX LogD: 1.57 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.55 | Np Likeness Score: -1.53 |
| 1. PubChem BioAssay data set, |
Source(1):
