ID: ALA1539235
Chembl Id: CHEMBL1539235
PubChem CID: 661900
Max Phase: Preclinical
Molecular Formula: C10H10BrNO4
Molecular Weight: 288.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1coc(=O)c(Br)c1)N1CCOCC1
Standard InChI: InChI=1S/C10H10BrNO4/c11-8-5-7(6-16-10(8)14)9(13)12-1-3-15-4-2-12/h5-6H,1-4H2
Standard InChI Key: FNUVJTCGUJKSEQ-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: 288.10 | Molecular Weight (Monoisotopic): 286.9793 | AlogP: 0.87 | #Rotatable Bonds: 1 |
| Polar Surface Area: 59.75 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.43 | CX LogD: 0.43 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: -1.21 |
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source(1):
