Standard InChI: InChI=1S/C27H22ClN2O2.BrH/c1-32-22-12-8-20(9-13-22)27(31)18-29-15-14-24-23-4-2-3-5-25(23)30(26(24)17-29)16-19-6-10-21(28)11-7-19;/h2-15,17H,16,18H2,1H3;1H/q+1;/p-1
Standard InChI Key: TVRJYTPCIHNMKE-UHFFFAOYSA-M
Associated Targets(Human)
BXPC-3 2997 Activities
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HeLa 62764 Activities
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LNCaP C4-2 165 Activities
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PC-3 62116 Activities
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HEK-293T 167025 Activities
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MDA-MB-231 73002 Activities
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Molecule Features
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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Properties
Molecular Weight: 441.94
Molecular Weight (Monoisotopic): 441.1364
AlogP: 5.68
#Rotatable Bonds: 6
Polar Surface Area: 35.11
Molecular Species: NEUTRAL
HBA: 3
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 4
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 1.56
CX LogD: 1.56
Aromatic Rings: 5
Heavy Atoms: 32
QED Weighted: 0.25
Np Likeness Score: -0.70
References
1.Venkataramana Reddy PO, Mishra S, Tantak MP, Nikhil K, Sadana R, Shah K, Kumar D.. (2017) Design, synthesis and in vitro cytotoxicity studies of novel β-carbolinium bromides., 27 (6):[PMID:28254167][10.1016/j.bmcl.2017.02.010]
