Standard InChI: InChI=1S/C30H22ClN2O.BrH/c31-25-13-9-21(10-14-25)18-33-28-8-4-3-7-26(28)27-15-16-32(19-29(27)33)20-30(34)24-12-11-22-5-1-2-6-23(22)17-24;/h1-17,19H,18,20H2;1H/q+1;/p-1
Standard InChI Key: AOPJJYZZNPGXQB-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: 461.97
Molecular Weight (Monoisotopic): 461.1415
AlogP: 6.82
#Rotatable Bonds: 5
Polar Surface Area: 25.88
Molecular Species: NEUTRAL
HBA: 2
HBD: 0
#RO5 Violations: 1
HBA (Lipinski): 3
HBD (Lipinski): 0
#RO5 Violations (Lipinski): 1
CX Acidic pKa:
CX Basic pKa:
CX LogP: 2.70
CX LogD: 2.70
Aromatic Rings: 6
Heavy Atoms: 34
QED Weighted: 0.20
Np Likeness Score: -0.65
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]
