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ID: ALA2272513
Max Phase: Preclinical
Molecular Formula: C17H16Br2N2
Molecular Weight: 408.14
Molecule Type: Small molecule
Associated Items:
ID: ALA2272513
Max Phase: Preclinical
Molecular Formula: C17H16Br2N2
Molecular Weight: 408.14
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Br)cc2c1N1Cc3cc(Br)cc(C)c3N(C2)C1
Standard InChI: InChI=1S/C17H16Br2N2/c1-10-3-14(18)5-12-7-21-9-20(16(10)12)8-13-6-15(19)4-11(2)17(13)21/h3-6H,7-9H2,1-2H3
Standard InChI Key: KRBVJORCGUWLSM-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: 408.14 | Molecular Weight (Monoisotopic): 405.9680 | AlogP: 5.13 | #Rotatable Bonds: 0 |
Polar Surface Area: 6.48 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.17 | CX LogD: 6.17 |
Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.60 | Np Likeness Score: -0.46 |
1. Thirunarayanan G. (2012) Antimicrobial and insect antifeedant activities of some Trogers bases, [10.1016/j.arabjc.2012.10.025] |
Source(1):