ID: ALA1353907
Chembl Id: CHEMBL1353907
Cas Number: 380541-60-6
PubChem CID: 2352626
Max Phase: Preclinical
Molecular Formula: C13H11BrN2O4
Molecular Weight: 339.15
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(COC(=O)c1cncc(Br)c1)NCc1ccco1
Standard InChI: InChI=1S/C13H11BrN2O4/c14-10-4-9(5-15-6-10)13(18)20-8-12(17)16-7-11-2-1-3-19-11/h1-6H,7-8H2,(H,16,17)
Standard InChI Key: DUAUOJQXHWAIOC-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: 339.15 | Molecular Weight (Monoisotopic): 337.9902 | AlogP: 1.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.52 | CX Basic pKa: 1.58 | CX LogP: 1.21 | CX LogD: 1.21 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: -1.97 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
