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ID: ALA2259968
Max Phase: Preclinical
Molecular Formula: C15H20Br3NO3
Molecular Weight: 502.04
Molecule Type: Small molecule
Associated Items:
ID: ALA2259968
Max Phase: Preclinical
Molecular Formula: C15H20Br3NO3
Molecular Weight: 502.04
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)NC(O)COc1c(Br)c(Br)c(Br)c2c1OC(C)(C)C2
Standard InChI: InChI=1S/C15H20Br3NO3/c1-7(2)19-9(20)6-21-14-12(18)11(17)10(16)8-5-15(3,4)22-13(8)14/h7,9,19-20H,5-6H2,1-4H3
Standard InChI Key: QYCUPOPALGGQDP-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: 502.04 | Molecular Weight (Monoisotopic): 498.8993 | AlogP: 4.38 | #Rotatable Bonds: 5 |
Polar Surface Area: 50.72 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
#RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: 13.09 | CX Basic pKa: 8.59 | CX LogP: 4.75 | CX LogD: 3.53 |
Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 0.51 |
1. Kossakowski J, Ostrowska K, Struga M, Stefanska J. (2009) Synthesis of new derivatives of 2,2-dimethyl-2,3-dihydro-7-benzo[b]furanol with potential antimicrobial activity, 18 (7): [10.1007/s00044-008-9149-5] |
Source(1):